ChemSpider 2D Image | N~2~-(2-Fluorobenzyl)-N~2~-methyl-N-(4-phenyl-2-butanyl)glycinamide | C20H25FN2O

N2-(2-Fluorobenzyl)-N2-methyl-N-(4-phenyl-2-butanyl)glycinamide

  • Molecular FormulaC20H25FN2O
  • Average mass328.424 Da
  • Monoisotopic mass328.195099 Da
  • ChemSpider ID4067847

More details:

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

Acetamide, 2-[[(2-fluorophenyl)methyl]methylamino]-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
N2-(2-Fluorbenzyl)-N2-methyl-N-(4-phenyl-2-butanyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2-Fluorobenzyl)-N2-methyl-N-(4-phenyl-2-butanyl)glycinamide [ACD/IUPAC Name]
N2-(2-Fluorobenzyl)-N2-méthyl-N-(4-phényl-2-butanyl)glycinamide [French] [ACD/IUPAC Name]
2-{[(2-FLUOROPHENYL)METHYL](METHYL)AMINO}-N-(4-PHENYLBUTAN-2-YL)ACETAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.2±27.3 °C
Index of Refraction: 1.549
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 104.34
ACD/KOC (pH 5.5): 732.19
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.06
ACD/KOC (pH 7.4): 1923.20
Polar Surface Area: 32 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 299.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  3.706
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0312
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8495
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2989 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.834E+005
      Log Koc:  5.452 

 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 = 2.323 (BCF = 210.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+008  hours   (1.023E+007 days)
    Half-Life from Model Lake : 2.679E+009  hours   (1.116E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.96e-005       2.37         1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

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