ChemSpider 2D Image | (2E)-N-{2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}-3-(2,5-dimethoxyphenyl)-N-propylacrylamide | C22H24Cl2N2O4

(2E)-N-{2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}-3-(2,5-dimethoxyphenyl)-N-propylacrylamide

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID1935158
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-{2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}-3-(2,5-dimethoxyphenyl)-N-propylacrylamide [ACD/IUPAC Name]
(2E)-N-{2-[(2,4-Dichlorophényl)amino]-2-oxoéthyl}-3-(2,5-diméthoxyphényl)-N-propylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-{2-[(2,4-Dichlorphenyl)amino]-2-oxoethyl}-3-(2,5-dimethoxyphenyl)-N-propylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-[2-[(2,4-dichlorophenyl)amino]-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-propyl-, (2E)- [ACD/Index Name]

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

MLS000417897 [DBID]
SMR000264693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 672.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1503.16
ACD/KOC (pH 5.5): 6541.80
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1502.96
ACD/KOC (pH 7.4): 6540.97
Polar Surface Area: 68 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 350.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.9E-011 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):  1.148
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.967E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2366
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6286
 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):  7.87E-009 Pa (5.9E-011 mm Hg)
  Log Koa (Koawin est  ): 15.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  2.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8440 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.5040 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.930 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.141E+004
      Log Koc:  4.331 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+011  hours   (4.546E+009 days)
    Half-Life from Model Lake :  1.19E+012  hours   (4.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000532        3.48         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.734           3.89e+004    0          
     Persistence Time: 7.67e+003 hr




                    

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