ChemSpider 2D Image | 4-{[(3-Fluorobenzyl)(methyl)amino]methyl}-N-phenylbenzamide | C22H21FN2O

4-{[(3-Fluorobenzyl)(methyl)amino]methyl}-N-phenylbenzamide

  • Molecular FormulaC22H21FN2O
  • Average mass348.413 Da
  • Monoisotopic mass348.163788 Da
  • ChemSpider ID6463387

More details:

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

4-{[(3-Fluorbenzyl)(methyl)amino]methyl}-N-phenylbenzamid [German] [ACD/IUPAC Name]
4-{[(3-Fluorobenzyl)(methyl)amino]methyl}-N-phenylbenzamide [ACD/IUPAC Name]
4-{[(3-Fluorobenzyl)(méthyl)amino]méthyl}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[[(3-fluorophenyl)methyl]methylamino]methyl]-N-phenyl- [ACD/Index Name]
4-({[(3-FLUOROPHENYL)METHYL](METHYL)AMINO}METHYL)-N-PHENYLBENZAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 409.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.4±25.9 °C
Index of Refraction: 1.631
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 22.75
ACD/KOC (pH 5.5): 114.66
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 598.77
ACD/KOC (pH 7.4): 3017.14
Polar Surface Area: 32 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 289.8±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.194
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0953
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2694
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9233
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5395 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.376E+004
      Log Koc:  4.972 

 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 = 2.658 (BCF = 455.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+010  hours   (7.228E+008 days)
    Half-Life from Model Lake : 1.892E+011  hours   (7.885E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       6.73e-006       2.39         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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