ChemSpider 2D Image | 8-(2-Chlorophenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C16H17ClN4O3

8-(2-Chlorophenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC16H17ClN4O3
  • Average mass348.784 Da
  • Monoisotopic mass348.098907 Da
  • ChemSpider ID740665

More details:

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

1H-Purine-2,6-dione, 8-(2-chlorophenoxy)-3,7-dihydro-1,3-dimethyl-7-(1-methylethyl)- [ACD/Index Name]
8-(2-Chlorophenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(2-Chlorophénoxy)-7-isopropyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(2-Chlorphenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
662158-33-0 [RN]
8-(2-chlorophenoxy)-1,3-dimethyl-7-(propan-2-yl)-3,7-dihydro-1H-purine-2,6-dione
8-(2-chlorophenoxy)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
8-(2-Chloro-phenoxy)-7-isopropyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
AC1LI26W
AKOS001689912
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/42148306 [DBID]
ZINC00381691 [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: 510.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.8±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.53
    ACD/KOC (pH 5.5): 1446.32
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.53
    ACD/KOC (pH 7.4): 1446.32
    Polar Surface Area: 68 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 248.6±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.17E-010 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):  19.97
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.1530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1637  (months      )
   Biowin4 (Primary Survey Model) :   3.2563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1403
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2540
 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):  9.56E-008 Pa (7.17E-010 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8264 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.45
      Log Koc:  1.889 

 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 = 1.553 (BCF = 35.75)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+009  hours   (4.467E+007 days)
    Half-Life from Model Lake : 1.169E+010  hours   (4.873E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0097          6.14         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.242           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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