ChemSpider 2D Image | N-[4-(Cyanomethyl)phenyl]-2-fluorobenzamide | C15H11FN2O

N-[4-(Cyanomethyl)phenyl]-2-fluorobenzamide

  • Molecular FormulaC15H11FN2O
  • Average mass254.259 Da
  • Monoisotopic mass254.085541 Da
  • ChemSpider ID680337

More details:

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

Benzamide, N-[4-(cyanomethyl)phenyl]-2-fluoro- [ACD/Index Name]
N-[4-(Cyanmethyl)phenyl]-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-[4-(Cyanomethyl)phenyl]-2-fluorobenzamide [ACD/IUPAC Name]
N-[4-(Cyanométhyl)phényl]-2-fluorobenzamide [French] [ACD/IUPAC Name]
524051-87-4 [RN]
Benzamide, N-(4-cyanomethylphenyl)-2-fluoro-
Benzamide, N-[4-(cyanomethyl)phenyl]-2-fluoro- (9CI)
benzamide,N-[4-(cyanomethyl)phenyl]-2-fluoro-
MFCD03409156
N-(4-(Cyanomethyl)phenyl)-2-fluorobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2877/0121256 [DBID]
ZINC00269647 [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: 348.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.5±25.1 °C
Index of Refraction: 1.625
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.92
ACD/KOC (pH 5.5): 263.63
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.92
ACD/KOC (pH 7.4): 263.63
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 198.7±3.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  94.67
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.665E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3337
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.6346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1814
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7525 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 1.202 (BCF = 15.91)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+009  hours   (5.957E+007 days)
    Half-Life from Model Lake :  1.56E+010  hours   (6.499E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.05e-005       26.3         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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