化学蜘蛛2D图像黄素单核C17H21N4O9P

弗拉万单核苷酸

  • 分子式C十七H二十一No
  • 平均质量456.344达达
  • 单同位素团456.104614达达
  • 化学蜘蛛ID五十五万九千零六十
  • 限定立体视觉- 3个定义的立体焦点中的3个


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弗拉万单核细胞DE 维基
(2R,3S,4S)- 5 -(7,8—D)二甲基-4-二氧-3,4-二氢苯并[g] P叔丁基-10(2H)-基2,3,4-三羟基二氢二氢吡咯菲特
146—17-8 [RN]
1-脱氧-1-(4-羟基)Y-7- 8-二甲基-2-氧奥苯佐[G]蝶啶-10(2H)-基-5-O-PHOSP羟基-D-核糖醇 [ACD/IUPAC名称]
1-脱氧-1-(7-八分米)甲苯-1,4-二氧-3,4-二氢苯并[g] pter吲哚-10(2H)-5-氧代-5膦-D-核糖醇 [ACD/IUPAC名称]
1-脱氧-1-(4-氢)XY-7-,8-二甲基-2-氧基XBONOZO[g]蕨菜素10(2H)-基-5-O-PHS声光-D-核糖醇 德国 [ACD/IUPAC名称]
1-D EXSOXY-1(4-氢)XY-7-,8-昏霉素-2-OXBONZON[G]铂吡啶10(2H)-基-5-O-PHS声光-D-核糖醇 法语 [ACD/IUPAC名称]
1-脱氧-1-(7,8-昏暗)乙基-4-二氧代-3二氢苯并[g] pTe里丁-10(2H)- 5O-膦酰基-D-位 德国 [ACD/IUPAC名称]
1-D EXSOXY-1—(7,8DIM)乙酰基-4-二氧代-3二氢苯并[g]铂里丁-10(2H)- 5O-膦酰基-D-位 法语 [ACD/IUPAC名称]
205-64-7 [ EENECS]
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BRN 0068086 [DBE]
切比:17621 [DBE]
DXA [DBE]
  • 其他
    • 化学课:

      一种核黄素单核苷酸,即核黄素(维生素B<Sub<2</Sub Sub>),其中初级羟基已转化为磷酸二酯类。切比 切比:17621

预测数据是使用ACD/LAB感知平台- PysHEM模块

密度: 1.8±0.1克/厘米
沸点:
蒸汽压力:
蒸发焓:
闪点:
折射率: 一点七四七
摩尔折射率: 101.1±0.5厘米
α-H键受体: 十三
α-H键供体:
自由Rotating Bonds:
5违反规则:
ACD/ LogP -2.19
ACD/ LogD(pH 5.5): -5.68
ACD/BCF(pH 5.5):
ACD/Koc(pH 5.5):
ACD/ LogD(pH 7.4): -62
ACD/BCF(pH 7.4):
ACD/Koc(pH 7.4):
极表面积: 211℃
Polarizability: 40.1±0.5 10- 24厘米
表面张力: 87.7±7达因/cm
摩尔体积: 248.9±7厘米

预测数据是使用美国环境保护署

对数辛醇-水分配系数(SRC):log log(KOWWN V1.67估计)=1.73℃沸腾Pt,熔化Pt,蒸汽压估算(MPBPWN V1.42):煮沸Pt(DEG C):480(适合的斯坦和布朗方法)熔化Pt(DEG C):90.27(平均或加权MP)VP(mm Hg,25 DEC):2.06E-011(改良晶粒法)过冷液体VP:876E-011 mm Hg(25℃),Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1996
       log Kow used: -1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9809e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.73  (KowWin est)
  Log Kaw used:  -25.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1158
   Biowin2 (Non-Linear Model)     :   0.7381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5209  (BioWIN 4)(主要调查模型):3.4406(天周)MITI生物降解概率:BIOWIN 5(MITI线性模型):- 0.1159μBiOWIN(MITI非线性模型):0.0020的厌氧生物降解概率:BioWi7(厌氧线性模型):- 0.1456×可生物降解性预测:NO烃生物降解(BioHCWIN V1.01):结构与电流估计方法不相容(KOA(膝关节骨性关节炎)对气溶胶的吸附(25℃)[ AOWIN V1.00 ]:蒸气压(液/过冷):1.17E-0.8Pa(876E-011mm Hg)log log KOA(KoaWestEST):24.148 kP(颗粒/气体分配系数)。(m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.45E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.0246 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.840 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.86E+024  hours   (1.608E+023 days)
    Half-Life from Model Lake : 4.211E+025  hours   (1.755E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.49e-017       0.961        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

单击以预测化学化站点的属性。






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