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Search term: MF = 'C_{13}H_{12}FN_{3}O_{2}'
ChemSpider 2D Image | 4-(3-Fluorophenyl)-6-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione | C13H12FN3O2

4-(3-Fluorophenyl)-6-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione

  • Molecular FormulaC13H12FN3O2
  • Average mass261.252 Da
  • Monoisotopic mass261.091370 Da
  • ChemSpider ID4464872

More details:

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

1H-Pyrrolo[3,4-d]pyrimidine-2,5-dione, 4-(3-fluorophenyl)-3,4,6,7-tetrahydro-6-methyl- [ACD/Index Name]
4-(3-Fluorophenyl)-6-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione [ACD/IUPAC Name]
4-(3-Fluorophényl)-6-méthyl-3,4,6,7-tétrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione [French] [ACD/IUPAC Name]
4-(3-Fluorphenyl)-6-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidin-2,5-dion [German] [ACD/IUPAC Name]
4-(3-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
4-(3-Fluoro-phenyl)-6-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
7-(3-fluorophenyl)-2-methyl-3,4,6,7-tetrahydro-4,6-diazaisoindole-1,5-dione
878123-79-6 [RN]

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

A4047/0172590 [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: 463.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 66.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.12
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.10
Polar Surface Area: 61 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 181.8±5.0 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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-009  (Modified Grain method)
    Subcooled liquid VP: 4.99E-007 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):  895.6
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -14.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0233
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1607  (months      )
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2800
 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):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8570 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.614E+013  hours   (1.089E+012 days)
    Half-Life from Model Lake : 2.852E+014  hours   (1.188E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.35e-009       2.04         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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