ChemSpider 2D Image | N-(2-sec-Butylphenyl)-4-cyano-2-fluorobenzamide | C18H17FN2O

N-(2-sec-Butylphenyl)-4-cyano-2-fluorobenzamide

  • Molecular FormulaC18H17FN2O
  • Average mass296.339 Da
  • Monoisotopic mass296.132477 Da
  • ChemSpider ID2265780

More details:

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

Benzamide, 4-cyano-2-fluoro-N-[2-(1-methylpropyl)phenyl]- [ACD/Index Name]
N-(2-sec-Butylphenyl)-4-cyan-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-(2-sec-Butylphenyl)-4-cyano-2-fluorobenzamide [ACD/IUPAC Name]
N-(2-sec-Butylphényl)-4-cyano-2-fluorobenzamide [French] [ACD/IUPAC Name]
4-CYANO-2-FLUORO-N-[2-(SEC-BUTYL)PHENYL]BENZAMIDE
839691-26-8 [RN]
AC1MGZC1
AGN-PC-0KNKR7
AKOS000459170
AKOS016037003
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 377.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.0±27.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 480.20
    ACD/KOC (pH 5.5): 2890.46
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 480.19
    ACD/KOC (pH 7.4): 2890.38
    Polar Surface Area: 53 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 251.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  3.747
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-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:  -8.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3683
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6143
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1027 E-12 cm3/molecule-sec
      Half-Life =     0.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3469
      Log Koc:  3.540 

 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 = 177.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+007  hours   (1.18E+006 days)
    Half-Life from Model Lake : 3.089E+008  hours   (1.287E+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       0.000945        13.4         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement