ChemSpider 2D Image | MFCD00630737 | C11H13BrN4O4

MFCD00630737

  • Molecular FormulaC11H13BrN4O4
  • Average mass345.149 Da
  • Monoisotopic mass344.012024 Da
  • ChemSpider ID3872118

More details:

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

2-(8-Bromo-3-méthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 8-bromo-1,2,3,6-tetrahydro-α,3-dimethyl-2,6-dioxo-, ethyl ester [ACD/Index Name]
Ethyl 2-(8-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoate [ACD/IUPAC Name]
Ethyl-2-(8-brom-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanoat [German] [ACD/IUPAC Name]
MFCD00630737
ethyl 2-(8-bromo-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 147.38
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 143.10
Polar Surface Area: 94 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 192.0±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-010 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):  530.1
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  468.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.625E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -11.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.6246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1958
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 13.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  4.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9880 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   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]:
  Total Kb for pH > 8 at 25 deg C :  3.103E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.513  days   
  Kb Half-Life at pH 7:       7.078  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.289 (BCF = 1.946)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.999E+010  hours   (1.666E+009 days)
    Half-Life from Model Lake : 4.363E+011  hours   (1.818E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00199         6.42         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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