ChemSpider 2D Image | 1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione | C21H23N7O2S

1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione

  • Molecular FormulaC21H23N7O2S
  • Average mass437.518 Da
  • Monoisotopic mass437.163391 Da
  • ChemSpider ID2263986

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

1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[methyl(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]- [ACD/Index Name]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-[2-(2-pyrimidinylsulfanyl)ethyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[Benzyl(methyl)amino]-1,3-dimethyl-7-[2-(2-pyrimidinylsulfanyl)ethyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[Benzyl(méthyl)amino]-1,3-diméthyl-7-[2-(2-pyrimidinylsulfanyl)éthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(benzyl(methyl)amino)-1,3-dimethyl-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
8-(benzyl(methyl)amino)-1,3-dimethyl-7-(2-(pyrimidin-2-ylthio)ethyl)-3,7-dihydro-1h-purine-2,6-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(2-pyrimidinylthio)ethyl]-3,7-dihydro-1H-purine-2,6-dione
8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(pyrimidin-2-ylsulfanyl)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000101190 [DBID]
SMR000015965 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 660.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.3±34.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 123.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 152.99
    ACD/KOC (pH 5.5): 1274.60
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.00
    ACD/KOC (pH 7.4): 1274.69
    Polar Surface Area: 113 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 320.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-016  (Modified Grain method)
    Subcooled liquid VP: 3.21E-013 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):  4.503
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -15.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9995  (months      )
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5642
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9781
 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):  4.28E-011 Pa (3.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+004 
       Octanol/air (Koa) model:  2.4E+006 
   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 =  64.5037 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 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    :  1806
      Log Koc:  3.257 

 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 = 1.643 (BCF = 43.93)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.47E+014  hours   (1.862E+013 days)
    Half-Life from Model Lake : 4.876E+015  hours   (2.032E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       8.75e-005       3.98         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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