ChemSpider 2D Image | 3-(3-Fluorobenzyl)-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carbonitrile | C16H13FN4

3-(3-Fluorobenzyl)-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carbonitrile

  • Molecular FormulaC16H13FN4
  • Average mass280.300 Da
  • Monoisotopic mass280.112427 Da
  • ChemSpider ID1214523

More details:

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

3-(3-Fluorbenzyl)-2,4-dimethylimidazo[1,5-a]pyrimidin-8-carbonitril [German] [ACD/IUPAC Name]
3-(3-Fluorobenzyl)-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carbonitrile [ACD/IUPAC Name]
3-(3-Fluorobenzyl)-2,4-diméthylimidazo[1,5-a]pyrimidine-8-carbonitrile [French] [ACD/IUPAC Name]
Imidazo[1,5-a]pyrimidine-8-carbonitrile, 3-[(3-fluorophenyl)methyl]-2,4-dimethyl- [ACD/Index Name]
3-[(3-fluorophenyl)methyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carbonitrile
477890-40-7 [RN]
MFCD02571880 [MDL number]

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

Bionet2_001333 [DBID]
ZINC01383845 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 80.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.48
    ACD/KOC (pH 5.5): 543.27
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.48
    ACD/KOC (pH 7.4): 543.27
    Polar Surface Area: 54 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 222.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-009  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  4.634
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2751
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8659  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0356
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5064
 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):  4.72E-005 Pa (3.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7500 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2186
      Log Koc:  3.340 

 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 = 2.250 (BCF = 177.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+007  hours   (3.583E+006 days)
    Half-Life from Model Lake :  9.38E+008  hours   (3.908E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000226        6.8          1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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