ChemSpider 2D Image | 8-Bromo-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C13H10BrClN4O2

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

  • Molecular FormulaC13H10BrClN4O2
  • Average mass369.601 Da
  • Monoisotopic mass367.967560 Da
  • ChemSpider ID564417

More details:

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

1H-Purine-2,6-dione, 8-bromo-7-[(2-chlorophenyl)methyl]-3,7-dihydro-3-methyl- [ACD/Index Name]
2H-purin-2-one, 8-bromo-7-[(2-chlorophenyl)methyl]-3,7-dihydro-6-hydroxy-3-methyl-
8-Brom-7-(2-chlorbenzyl)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Bromo-7-(2-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Bromo-7-(2-chlorobenzyl)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
304880-50-0 [RN]
3-methyl-7-(2-chlorobenzyl)-8-bromo-xanthine
8-bromo-7-(2-chlorobenzyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
8-Bromo-7-(2-chlorobenzyl)-3-methyl-3,7-dihydropurine-2,6-dione
8-Bromo-7-(2-chloro-benzyl)-3-methyl-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00620050 [DBID]
MLS000031623 [DBID]
SMR000009275 [DBID]
ZINC00728179 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.748
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.92
    ACD/KOC (pH 5.5): 1005.94
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.35
    ACD/KOC (pH 7.4): 982.46
    Polar Surface Area: 67 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 64.8±7.0 dyne/cm
    Molar Volume: 203.0±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  8.931
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2788
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0398  (months      )
   Biowin4 (Primary Survey Model) :   2.9956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2369
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0348
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1627 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 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    :  88.06
      Log Koc:  1.945 

 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 = 1.754 (BCF = 56.8)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.901E+009  hours   (1.209E+008 days)
    Half-Life from Model Lake : 3.165E+010  hours   (1.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0613          6.39         1000       
   Water     11.8            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.467           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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