ChemSpider 2D Image | (2E)-3-(4-tert-Butylphenyl)-N-(2,4-dimethoxyphenyl)acrylamide | C21H25NO3

(2E)-3-(4-tert-Butylphenyl)-N-(2,4-dimethoxyphenyl)acrylamide

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID592759

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(4-tert-Butylphenyl)-N-(2,4-dimethoxyphenyl)acrylamide
(2E)-N-(2,4-Dimethoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2,4-Dimethoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(2,4-Diméthoxyphényl)-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2,4-dimethoxyphenyl)-3-[4-(1,1-dimethylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
(E)-3-(4-tert-butylphenyl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
256955-11-0 [RN]
3-(4-(TERT-BUTYL)PHENYL)-N-(2,4-DIMETHOXYPHENYL)ACRYLAMIDE
3-(4-tert-butylphenyl)-N-(2,4-dimethoxyphenyl)acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00045131 [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: 517.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2143.69
ACD/KOC (pH 5.5): 8432.72
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2144.93
ACD/KOC (pH 7.4): 8437.58
Polar Surface Area: 48 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 306.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-010  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  0.86
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9229
 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):  7.61E-006 Pa (5.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9010 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.5610 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.572 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): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.093E+004
      Log Koc:  4.039 

 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 = 2.835 (BCF = 684.6)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+008  hours   (3.405E+007 days)
    Half-Life from Model Lake : 8.915E+009  hours   (3.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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        1.11         1000       
   Water     7.48            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.1             1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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