ChemSpider 2D Image | ethyl 2-(3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate | C10H12N4O4

ethyl 2-(3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID589458

More details:

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

(3-Méthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
102838-42-6 [RN]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-, ethyl ester [ACD/Index Name]
Ethyl (3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate [ACD/IUPAC Name]
ethyl 2-(3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate
Ethyl-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetat [German] [ACD/IUPAC Name]
(3-Methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid ethyl ester
AC1LDXBP
AKOS000576608
ethyl 2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00162599 [DBID]
SDCCGMLS-0065448.P001 [DBID]
ZINC00040124 [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: 1.667
    Molar Refractivity: 61.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.20
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.07
    Polar Surface Area: 94 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 164.2±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-009 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):  1178
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14498 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 :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.2155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8053
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 11.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6761 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+010  hours   (7.523E+008 days)
    Half-Life from Model Lake :  1.97E+011  hours   (8.207E+009 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       0.000822        12.4         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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