ChemSpider 2D Image | N-Methyl-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide | C9H11N5O3

N-Methyl-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide

  • Molecular FormulaC9H11N5O3
  • Average mass237.215 Da
  • Monoisotopic mass237.086182 Da
  • ChemSpider ID616136

More details:

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

7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-N,3-dimethyl-2,6-dioxo- [ACD/Index Name]
N-Methyl-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamid [German] [ACD/IUPAC Name]
N-Methyl-2-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide [ACD/IUPAC Name]
N-Méthyl-2-(3-méthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétamide [French] [ACD/IUPAC Name]
333305-15-0 [RN]
AC1LE5DA
AKOS000580473
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4531145/
MCULE-1075481504
MolPort-001-972-966
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40720662 [DBID]
BAS 02073041 [DBID]
EU-0081039 [DBID]
ZINC00093085 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.726
    Molar Refractivity: 58.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.56
    ACD/LogD (pH 5.5): -1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.55
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.51
    Polar Surface Area: 96 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 69.0±7.0 dyne/cm
    Molar Volume: 146.4±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 6.19E-011 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):  9058
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7501e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -15.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8448
   Biowin2 (Non-Linear Model)     :   0.9115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0396
 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):  8.25E-009 Pa (6.19E-011 mm Hg)
  Log Koa (Koawin est  ): 14.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  363 
       Octanol/air (Koa) model:  121 
   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 =  25.4830 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.037 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]:
    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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+014  hours   (6.92E+012 days)
    Half-Life from Model Lake : 1.812E+015  hours   (7.549E+013 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       1.95e-006       10.1         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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