ChemSpider 2D Image | galocitabine | C19H22FN3O8

galocitabine

  • Molecular FormulaC19H22FN3O8
  • Average mass439.392 Da
  • Monoisotopic mass439.139099 Da
  • ChemSpider ID59353

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

124012-42-6 [RN]
5'-Deoxy-5-fluoro-N-(3,4,5-trimethoxybenzoyl)cytidine [ACD/IUPAC Name]
5'-Desoxy-5-fluor-N-(3,4,5-trimethoxybenzoyl)cytidin [German] [ACD/IUPAC Name]
5'-Désoxy-5-fluoro-N-(3,4,5-triméthoxybenzoyl)cytidine [French] [ACD/IUPAC Name]
Cytidine, 5'-deoxy-5-fluoro-N-(3,4,5-trimethoxybenzoyl)- [ACD/Index Name]
galocitabina [Spanish] [INN]
galocitabine [INN]
galocitabine [French] [INN]
galocitabinum [Latin] [INN]
N-(1-(5-Deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-3,4,5-trimethoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6806 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.08
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.74
Polar Surface Area: 139 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 287.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.96E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.9
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0862e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.125E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -22.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1143
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3857
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.61E-013 Pa (1.96E-015 mm Hg)
  Log Koa (Koawin est  ): 21.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+007 
       Octanol/air (Koa) model:  1.23E+009 
   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 = 162.0135 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   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    :  19.18
      Log Koc:  1.283 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+021  hours   (4.691E+019 days)
    Half-Life from Model Lake : 1.228E+022  hours   (5.118E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.36e-008       1.58         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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