ChemSpider 2D Image | 2-Fluoro-N-{2-[(3-methylphenyl)carbamoyl]phenyl}benzamide | C21H17FN2O2

2-Fluoro-N-{2-[(3-methylphenyl)carbamoyl]phenyl}benzamide

  • Molecular FormulaC21H17FN2O2
  • Average mass348.370 Da
  • Monoisotopic mass348.127411 Da
  • ChemSpider ID603797

More details:

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

2-Fluor-N-{2-[(3-methylphenyl)carbamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-{2-[(3-methylphenyl)carbamoyl]phenyl}benzamide [ACD/IUPAC Name]
2-Fluoro-N-{2-[(3-méthylphényl)carbamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[2-[[(3-methylphenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
(2-fluorophenyl)-N-{2-[N-(3-methylphenyl)carbamoyl]phenyl}carboxamide
2-(2-FLUOROBENZAMIDO)-N-(3-METHYLPHENYL)BENZAMIDE
2-fluoro-N-(2-{[(3-methylphenyl)amino]carbonyl}phenyl)benzamide

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

BIM-0010085.P001 [DBID]
CBMicro_009945 [DBID]
ZINC00064694 [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: 391.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.6±26.5 °C
Index of Refraction: 1.672
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.99
ACD/KOC (pH 5.5): 3482.49
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.97
ACD/KOC (pH 7.4): 3482.42
Polar Surface Area: 58 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 267.7±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-010 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):  0.2943
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2467
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.7009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8166
 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):  3.37E-008 Pa (2.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.9 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0958 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 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 = 3.207 (BCF = 1610)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+009  hours   (8.059E+007 days)
    Half-Life from Model Lake :  2.11E+010  hours   (8.792E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.011           5.57         1000       
   Water     6.14            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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