ChemSpider 2D Image | 5-Amino-7-(2-fluorophenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile | C14H11FN4O

5-Amino-7-(2-fluorophenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile

  • Molecular FormulaC14H11FN4O
  • Average mass270.262 Da
  • Monoisotopic mass270.091675 Da
  • ChemSpider ID3513059

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

5-Amino-7-(2-fluorophenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile [ACD/IUPAC Name]
5-Amino-7-(2-fluorophényl)-2-méthyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-7-(2-fluorphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazol-6-carbonitril [German] [ACD/IUPAC Name]
Pyrano[2,3-d]imidazole-6-carbonitrile, 5-amino-7-(2-fluorophenyl)-1,7-dihydro-2-methyl- [ACD/Index Name]
(7R)-5-Amino-7-(2-fluorophenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile [ACD/IUPAC Name]
354545-63-4 [RN]
5-amino-7-(2-fluorophenyl)-2-methyl-3,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
5-Amino-7-(2-fluoro-phenyl)-2-methyl-3,7-dihydro-pyrano[2,3-d]imidazole-6-carbonitrile
5-amino-7-(2-fluorophenyl)-2-methyl-7H-pyrano[3,2-d]imidazole-6-carbonitrile
AC1N7SEA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37129014 [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: 552.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 69.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 7.23
    ACD/KOC (pH 5.5): 115.01
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.51
    ACD/KOC (pH 7.4): 246.65
    Polar Surface Area: 88 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 72.8±5.0 dyne/cm
    Molar Volume: 187.1±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.29E-008 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):  7074
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5110
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9292  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3565
 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):  4.39E-006 Pa (3.29E-008 mm Hg)
  Log Koa (Koawin est  ): 11.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5751 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1907
      Log Koc:  3.280 

 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 = 0.340 (BCF = 2.188)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+009  hours   (4.752E+007 days)
    Half-Life from Model Lake : 1.244E+010  hours   (5.184E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000313        3.41         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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