ChemSpider 2D Image | 1,3-Dimethyl-5-phenyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C21H16F3N3O2

1,3-Dimethyl-5-phenyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC21H16F3N3O2
  • Average mass399.366 Da
  • Monoisotopic mass399.119446 Da
  • ChemSpider ID1506832

More details:

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

1,3-Dimethyl-5-phenyl-6-[3-(trifluormethyl)phenyl]-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-phenyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
1,3-Diméthyl-5-phényl-6-[3-(trifluorométhyl)phényl]-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 1,3-dimethyl-5-phenyl-6-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1,3-dimethyl-5-phenyl-6-[3-(trifluoromethyl)phenyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
578002-90-1 [RN]

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

ZINC02369266 [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: 543.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1038.72
    ACD/KOC (pH 5.5): 5021.23
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1038.72
    ACD/KOC (pH 7.4): 5021.23
    Polar Surface Area: 46 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 295.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.8001
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1651
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8257  (months      )
   Biowin4 (Primary Survey Model) :   3.0020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0592
 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):  7.55E-008 Pa (5.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1152 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.74E+004
      Log Koc:  4.759 

 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 = 2.534 (BCF = 342)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+011  hours   (4.96E+009 days)
    Half-Life from Model Lake : 1.299E+012  hours   (5.41E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000115        1.28         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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