ChemSpider 2D Image | 8-Chloro-9-(3,4-dichlorobenzyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione | C14H11Cl3N4O2

8-Chloro-9-(3,4-dichlorobenzyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC14H11Cl3N4O2
  • Average mass373.622 Da
  • Monoisotopic mass371.994751 Da
  • ChemSpider ID10011741

More details:

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

1H-Purine-2,6-dione, 8-chloro-9-[(3,4-dichlorophenyl)methyl]-3,9-dihydro-1,3-dimethyl- [ACD/Index Name]
8-Chlor-9-(3,4-dichlorbenzyl)-1,3-dimethyl-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Chloro-9-(3,4-dichlorobenzyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Chloro-9-(3,4-dichlorobenzyl)-1,3-diméthyl-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-chloro-9-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
923557-86-2 [RN]
MCULE-1877967029
MolPort-002-815-573
PWLKTJVYYZAJIH-UHFFFAOYSA-N
ZINC08716896

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

AI-204/31715060 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 574.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.28
    ACD/KOC (pH 5.5): 2980.72
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.28
    ACD/KOC (pH 7.4): 2980.72
    Polar Surface Area: 58 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 230.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  5.163
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5847 mg/L

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

 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]:  8.717E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0219
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7515  (months      )
   Biowin4 (Primary Survey Model) :   2.8112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4141
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8235
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  93.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0443 E-12 cm3/molecule-sec
      Half-Life =     2.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3424
      Log Koc:  3.535 

 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 = 1.941 (BCF = 87.35)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.551E+009  hours   (2.729E+008 days)
    Half-Life from Model Lake : 7.146E+010  hours   (2.978E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       9.85e-005       63.5         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement