ChemSpider 2D Image | (2E)-3-(4-tert-Butylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)acrylamide | C21H24ClNO3

(2E)-3-(4-tert-Butylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)acrylamide

  • Molecular FormulaC21H24ClNO3
  • Average mass373.873 Da
  • Monoisotopic mass373.144470 Da
  • ChemSpider ID1028015

  • 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-(4-chloro-2,5-dimethoxyphenyl)acrylamide
(2E)-N-(4-Chlor-2,5-dimethoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(4-Chloro-2,5-diméthoxyphényl)-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(1,1-dimethylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
(2E)-3-[4-(tert-butyl)phenyl]-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
(E)-3-(4-tert-butylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
3-(4-tert-butylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)acrylamide
3-(4-tert-Butyl-phenyl)-N-(4-chloro-2,5-dimethoxy-phenyl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12119176 [DBID]
ZINC00996658 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.4±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21442.22
    ACD/KOC (pH 5.5): 43843.70
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21439.68
    ACD/KOC (pH 7.4): 43838.50
    Polar Surface Area: 48 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 318.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.1497
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -10.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.7593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7838  (months      )
   Biowin4 (Primary Survey Model) :   3.3492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2298
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7571 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.4171 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.871 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.807E+004
      Log Koc:  4.257 

 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 = 3.332 (BCF = 2146)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+009  hours   (4.833E+007 days)
    Half-Life from Model Lake : 1.265E+010  hours   (5.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000229        1.66         1000       
   Water     5.18            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

    Click to predict properties on the Chemicalize site


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