ChemSpider 2D Image | (2E)-3-(4-Biphenylyl)-N-[2-(2-methylphenoxy)ethyl]acrylamide | C24H23NO2

(2E)-3-(4-Biphenylyl)-N-[2-(2-methylphenoxy)ethyl]acrylamide

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID1623514

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Biphenylyl)-N-[2-(2-methylphenoxy)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Biphenylyl)-N-[2-(2-methylphenoxy)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Biphénylyl)-N-[2-(2-méthylphénoxy)éthyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(Biphenyl-4-yl)-N-[2-(2-methylphenoxy)ethyl]acrylamide
2-Propenamide, 3-[1,1'-biphenyl]-4-yl-N-[2-(2-methylphenoxy)ethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(biphenyl-4-yl)-N-[2-(2-methylphenoxy)ethyl]prop-2-enamide
(2E)-3-biphenyl-4-yl-N-[2-(2-methylphenoxy)ethyl]acrylamide
(2E)-N-[2-(2-methylphenoxy)ethyl]-3-(4-phenylphenyl)prop-2-enamide
(E)-N-[2-(2-methylphenoxy)ethyl]-3-(4-phenylphenyl)prop-2-enamide
MFCD00716760

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

A2704/0115058 [DBID]
ZINC02810330 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2477.27
    ACD/KOC (pH 5.5): 9354.10
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2477.27
    ACD/KOC (pH 7.4): 9354.09
    Polar Surface Area: 38 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 319.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  0.1563
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1022
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2441  (months      )
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0430
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  4.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7196 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.3796 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.577 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.187E+006
      Log Koc:  6.074 

 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 = 3.405 (BCF = 2542)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.925E+009  hours   (1.636E+008 days)
    Half-Life from Model Lake : 4.282E+010  hours   (1.784E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000924        2.9          1000       
   Water     4.8             1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  29.4            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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