ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]acrylamide | C21H23FN2O

(2E)-3-(4-Fluorophenyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]acrylamide

  • Molecular FormulaC21H23FN2O
  • Average mass338.418 Da
  • Monoisotopic mass338.179443 Da
  • ChemSpider ID7431891

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Fluorophenyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-N-[2-(1-pyrrolidinylméthyl)benzyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorphenyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-fluorophenyl)-N-[[2-(1-pyrrolidinylmethyl)phenyl]methyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-FLUOROPHENYL)-N-({2-[(PYRROLIDIN-1-YL)METHYL]PHENYL}METHYL)PROP-2-ENAMIDE
(2E)-3-(4-FLUOROPHENYL)-N-{[2-(PYRROLIDIN-1-YLMETHYL)PHENYL]METHYL}PROP-2-ENAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.58
Polar Surface Area: 32 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 286.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  3.983
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2187
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1899
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2119
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.0989 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.371E+005
      Log Koc:  5.804 

 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 = 2.241 (BCF = 174.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.643E+010  hours   (1.934E+009 days)
    Half-Life from Model Lake : 5.065E+011  hours   (2.11E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.24e-006       1.87         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement