ChemSpider 2D Image | (2E)-3-Phenyl-N-[4-(1-piperidinyl)phenyl]acrylamide | C20H22N2O

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

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID581321

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-N-[4-(1-piperidinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-[4-(1-piperidinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-Phényl-N-[4-(1-pipéridinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-[4-(piperidin-1-yl)phenyl]acrylamide
2-Propenamide, 3-phenyl-N-[4-(1-piperidinyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-phenyl-N-[4-(piperidin-1-yl)phenyl]prop-2-enamide
(E)-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
1053057-60-5 [RN]
3-Phenyl-N-(4-piperidin-1-yl-phenyl)-acrylamide

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

BAS 00292129 [DBID]
BIM-0027327.P001 [DBID]
ZINC00027931 [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: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.650
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: 4.49
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 283.81
ACD/KOC (pH 5.5): 1497.56
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 747.20
ACD/KOC (pH 7.4): 3942.71
Polar Surface Area: 32 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 263.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-010  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  1.272
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7347
   Biowin2 (Non-Linear Model)     :   0.7161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2350  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1944
 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):  8.56E-006 Pa (6.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.315E+004
      Log Koc:  4.800 

 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 = 2.859 (BCF = 722.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.288E+008  hours   (1.787E+007 days)
    Half-Life from Model Lake : 4.678E+009  hours   (1.949E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000202        1.01         1000       
   Water     7.42            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.67            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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