Found 954 results

Search term: MF = 'C_{15}H_{11}FN_{2}'
ChemSpider 2D Image | MFCD00813226 | C15H11FN2

MFCD00813226

  • Molecular FormulaC15H11FN2
  • Average mass238.260 Da
  • Monoisotopic mass238.090622 Da
  • ChemSpider ID604285

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(3-Fluor-4-methylphenyl)imino]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{(E)-[(3-Fluoro-4-methylphenyl)imino]methyl}benzonitrile [ACD/IUPAC Name]
4-{(E)-[(3-Fluoro-4-méthylphényl)imino]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(E)-[(3-fluoro-4-methylphenyl)imino]methyl]- [ACD/Index Name]
MFCD00813226
(E)-4-(((3-fluoro-4-methylphenyl)imino)methyl)benzonitrile
303762-29-0 [RN]
4-((3-FLUORO-4-METHYL-PHENYLIMINO)-METHYL)-BENZONITRILE
4-[(1E)-[(3-FLUORO-4-METHYLPHENYL)IMINO]METHYL]BENZONITRILE
4-[(1E)-2-(3-fluoro-4-methylphenyl)-2-azavinyl]benzenecarbonitrile
More...

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

AN-329/11378422 [DBID]
BIM-0017562.P001 [DBID]
CBMicro_017462 [DBID]
CDS1_003958 [DBID]
DivK1c_004998 [DBID]
ZINC00065674 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 408.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 200.8±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.63
    ACD/KOC (pH 5.5): 1372.39
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.66
    ACD/KOC (pH 7.4): 1372.58
    Polar Surface Area: 36 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 36.8±7.0 dyne/cm
    Molar Volume: 220.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  15.41
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1858
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1706
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 7.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7776 E-12 cm3/molecule-sec
      Half-Life =     2.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 1.992 (BCF = 98.17)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      742.4  hours   (30.93 days)
    Half-Life from Model Lake :       8228  hours   (342.8 days)

 Removal In Wastewater Treatment:
    Total removal:              13.09  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.84  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.764           53.7         1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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