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Search term: AMVYIWDUIZXASU-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-Benzyl-1-(3-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C20H17ClN4O2

7-Benzyl-1-(3-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H17ClN4O2
  • Average mass380.828 Da
  • Monoisotopic mass380.104004 Da
  • ChemSpider ID490409

More details:

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

1H-Purine-2,6-dione, 1-[(3-chlorophenyl)methyl]-3,7-dihydro-3-methyl-7-(phenylmethyl)- [ACD/Index Name]
7-Benzyl-1-(3-chlorbenzyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-1-(3-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-1-(3-chlorobenzyl)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-[(3-chlorophenyl)methyl]-3-methyl-7-benzyl-1,3,7-trihydropurine-2,6-dione
3,7-Dihydropurine-2,6-dione, 7-benzyl-1-(3-chlorobenzyl)-3-methyl-
442871-24-1 [RN]
7-Benzyl-1-(3-chloro-benzyl)-3-methyl-3,7-dihydro-purine-2,6-dione
7-benzyl-1-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione

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

A2588/0110218 [DBID]
ChemDiv1_028477 [DBID]
MixCom6_000669 [DBID]
ZINC00717445 [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: 603.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.7±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1205.19
ACD/KOC (pH 5.5): 5584.94
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1205.20
ACD/KOC (pH 7.4): 5584.96
Polar Surface Area: 58 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 280.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1.008
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5119
   Biowin2 (Non-Linear Model)     :   0.0681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1730  (months      )
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4435
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3966
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 15.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  575 
   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 =  31.7417 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.044 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    :  2788
      Log Koc:  3.445 

 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 = 2.547 (BCF = 352.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.604E+009  hours   (2.752E+008 days)
    Half-Life from Model Lake : 7.205E+010  hours   (3.002E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0373          8.09         1000       
   Water     9.05            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  4.62            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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