ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-N-[4-(1-piperidinyl)phenyl]acrylamide | C20H21FN2O

(2E)-3-(4-Fluorophenyl)-N-[4-(1-piperidinyl)phenyl]acrylamide

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID632719

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Fluorophenyl)-N-[4-(1-piperidinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-N-[4-(1-pipéridinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorophenyl)-N-[4-(piperidin-1-yl)phenyl]acrylamide
(2E)-3-(4-Fluorphenyl)-N-[4-(1-piperidinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-fluorophenyl)-N-[4-(1-piperidinyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-fluorophenyl)-N-(4-piperidylphenyl)prop-2-enamide
(2E)-3-(4-fluorophenyl)-N-[4-(piperidin-1-yl)phenyl]prop-2-enamide
(E)-3-(4-fluorophenyl)-N-(4-(piperidin-1-yl)phenyl)acrylamide
(E)-3-(4-fluorophenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
464907-62-8 [RN]

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

ZINC00131148 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 174.62
ACD/KOC (pH 5.5): 1093.94
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.98
ACD/KOC (pH 7.4): 2568.44
Polar Surface Area: 32 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 267.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-010  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  0.6715
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2120
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0170
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3172
 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):  9.99E-006 Pa (7.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.3472 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 248.0072 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.518 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): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+005
      Log Koc:  5.010 

 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 = 3.013 (BCF = 1031)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+008  hours   (1.575E+007 days)
    Half-Life from Model Lake : 4.123E+009  hours   (1.718E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000193        1.01         1000       
   Water     6.83            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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