ChemSpider 2D Image | 9-(4-Chlorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-purine-6-carboxamide | C19H11ClF3N5O2

9-(4-Chlorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-purine-6-carboxamide

  • Molecular FormulaC19H11ClF3N5O2
  • Average mass433.771 Da
  • Monoisotopic mass433.055328 Da
  • ChemSpider ID20302304

More details:

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

7H-Purine-6-carboxamide, 9-(4-chlorophenyl)-8,9-dihydro-8-oxo-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
9-(4-Chlorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-purine-6-carboxamide [ACD/IUPAC Name]
9-(4-Chlorophényl)-8-oxo-2-[4-(trifluorométhyl)phényl]-8,9-dihydro-7H-purine-6-carboxamide [French] [ACD/IUPAC Name]
9-(4-Chlorphenyl)-8-oxo-2-[4-(trifluormethyl)phenyl]-8,9-dihydro-7H-purin-6-carboxamid [German] [ACD/IUPAC Name]
9-(4-chlorophenyl)-8-oxo-2-(4-(trifluoromethyl)phenyl)-8,9-dihydro-7H-purine-6-carboxamide
9-(4-CHLOROPHENYL)-8-OXO-2-[4-(TRIFLUOROMETHYL)PHENYL]-7H-PURINE-6-CARBOXAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.30
ACD/KOC (pH 5.5): 2191.65
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.27
ACD/KOC (pH 7.4): 2110.82
Polar Surface Area: 101 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 282.2±3.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.167
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.391E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -16.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0483
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4668  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3277
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8975
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 21.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.18E+009 
   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 =   6.0632 E-12 cm3/molecule-sec
      Half-Life =     1.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.169 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    :  1.911E+004
      Log Koc:  4.281 

 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 = 2.954 (BCF = 899.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.264E+015  hours   (1.777E+014 days)
    Half-Life from Model Lake : 4.651E+016  hours   (1.938E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       7.17e-008       42.3         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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