ChemSpider 2D Image | (2E)-N-(2-Bromo-4-methylphenyl)-3-(4-ethoxyphenyl)acrylamide | C18H18BrNO2

(2E)-N-(2-Bromo-4-methylphenyl)-3-(4-ethoxyphenyl)acrylamide

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID1002486

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-Brom-4-methylphenyl)-3-(4-ethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Bromo-4-methylphenyl)-3-(4-ethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2-Bromo-4-méthylphényl)-3-(4-éthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
(E)-N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
329227-17-0 [RN]

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

ZINC00947460 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1950.61
ACD/KOC (pH 5.5): 7883.16
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1950.59
ACD/KOC (pH 7.4): 7883.10
Polar Surface Area: 38 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 264.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-010  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  0.7274
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0799  (months      )
   Biowin4 (Primary Survey Model) :   3.3885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7942
 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):  9.92E-006 Pa (7.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  40.5 
   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 =  61.2544 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.9144 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.008 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    :  1.041E+004
      Log Koc:  4.018 

 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 = 2.788 (BCF = 613.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+008  hours   (9.205E+006 days)
    Half-Life from Model Lake :  2.41E+009  hours   (1.004E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000375        3.61         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.07            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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