ChemSpider 2D Image | 7-(3,4-Dichlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methyl-1-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione | C21H20Cl2N6O3

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

  • Molecular FormulaC21H20Cl2N6O3
  • Average mass475.328 Da
  • Monoisotopic mass474.097382 Da
  • ChemSpider ID20769563

More details:

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

1H-Purine-2,6-dione, 7-[(3,4-dichlorophenyl)methyl]-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dihydro-3-methyl-1-(2-oxopropyl)- [ACD/Index Name]
7-(3,4-Dichlorbenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methyl-1-(2-oxopropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3,4-Dichlorobenzyl)-8-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methyl-1-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3,4-Dichlorobenzyl)-8-(3,5-diméthyl-1H-pyrazol-1-yl)-3-méthyl-1-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 703.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.2±35.7 °C
Index of Refraction: 1.700
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 720.99
ACD/KOC (pH 5.5): 3866.40
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 721.00
ACD/KOC (pH 7.4): 3866.44
Polar Surface Area: 93 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 315.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-017  (Modified Grain method)
    Subcooled liquid VP: 9.7E-014 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):  2.014
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -17.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2726
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6720  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4616
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6261
 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):  1.29E-011 Pa (9.7E-014 mm Hg)
  Log Koa (Koawin est  ): 20.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+005 
       Octanol/air (Koa) model:  1.37E+008 
   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 = 205.7377 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    :  206.7
      Log Koc:  2.315 

 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 = 1.742 (BCF = 55.22)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+016  hours   (8.233E+014 days)
    Half-Life from Model Lake : 2.156E+017  hours   (8.982E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       2.81e-006       1.25         1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr

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