ChemSpider 2D Image | (2E)-3-Phenyl-N-[2-(1-pyrrolidinyl)phenyl]acrylamide | C19H20N2O

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

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID777509
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-N-[2-(1-pyrrolidinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-[2-(1-pyrrolidinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-Phényl-N-[2-(1-pyrrolidinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-[2-(pyrrolidin-1-yl)phenyl]acrylamide
2-Propenamide, 3-phenyl-N-[2-(1-pyrrolidinyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-phenyl-N-(2-pyrrolidin-1-ylphenyl)acrylamide
(2E)-3-phenyl-N-[2-(pyrrolidin-1-yl)phenyl]prop-2-enamide
3-Phenyl-N-(2-pyrrolidin-1-yl-phenyl)-acrylamide

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

ZINC00464068 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 38.01
ACD/KOC (pH 5.5): 239.97
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 360.57
ACD/KOC (pH 7.4): 2276.61
Polar Surface Area: 32 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 245.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  4.032
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7413
   Biowin2 (Non-Linear Model)     :   0.7548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0493
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0744
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2243 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 237.8843 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.546 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.540 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): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.495E+004
      Log Koc:  4.543 

 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 = 2.481 (BCF = 302.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.562E+008  hours   (2.317E+007 days)
    Half-Life from Model Lake : 6.067E+009  hours   (2.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000126        1.05         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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