ChemSpider 2D Image | (2E)-N-(2-Ethylhexyl)-3-(4-propoxyphenyl)acrylamide | C20H31NO2

(2E)-N-(2-Ethylhexyl)-3-(4-propoxyphenyl)acrylamide

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID4649604

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-Ethylhexyl)-3-(4-propoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Ethylhexyl)-3-(4-propoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2-Éthylhexyl)-3-(4-propoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2-ethylhexyl)-3-(4-propoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2-ethylhexyl)-3-(4-propoxyphenyl)prop-2-enamide
(E)-N-(2-ethylhexyl)-3-(4-propoxyphenyl)prop-2-enamide
433965-34-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.7±26.5 °C
Index of Refraction: 1.518
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4029.71
ACD/KOC (pH 5.5): 13251.01
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4029.71
ACD/KOC (pH 7.4): 13251.01
Polar Surface Area: 38 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 325.8±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.1276
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9413  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4312
   Biowin6 (MITI Non-Linear Model):   0.2833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6229
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  7.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6798 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.3398 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.842 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.774 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): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.874E+004
      Log Koc:  4.995 

 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 = 3.701 (BCF = 5018)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+006  hours   (9.901E+004 days)
    Half-Life from Model Lake : 2.592E+007  hours   (1.08E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00661         3.23         1000       
   Water     4.52            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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