ChemSpider 2D Image | 1-(4-Chlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C19H19ClN6O2

1-(4-Chlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H19ClN6O2
  • Average mass398.846 Da
  • Monoisotopic mass398.125793 Da
  • ChemSpider ID2972555

More details:

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

1-(4-Chlorbenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-8-(3,5-diméthyl-1H-pyrazol-1-yl)-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dihydro-3,7-dimethyl- [ACD/Index Name]
1-(4-chlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
1001464-14-7 [RN]
AC1MW2X4
AKOS005546968
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02264679 [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: 634.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±34.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.74
    ACD/KOC (pH 5.5): 2836.56
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.75
    ACD/KOC (pH 7.4): 2836.61
    Polar Surface Area: 76 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 277.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-015  (Modified Grain method)
    Subcooled liquid VP: 5.09E-012 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):  11.85
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -15.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4846
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9615  (months      )
   Biowin4 (Primary Survey Model) :   2.9699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3991
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9534
 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):  6.79E-010 Pa (5.09E-012 mm Hg)
  Log Koa (Koawin est  ): 18.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+003 
       Octanol/air (Koa) model:  6.25E+005 
   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 = 205.7950 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  401.5
      Log Koc:  2.604 

 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 = 1.481 (BCF = 30.3)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+014  hours   (7.507E+012 days)
    Half-Life from Model Lake : 1.965E+015  hours   (8.189E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.19e-005       1.25         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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