ChemSpider 2D Image | 2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl (2E)-3-(4-methoxyphenyl)acrylate | C22H25NO6

2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID1313486

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Méthoxyphényl)acrylate de 2-{[2-(3,4-diméthoxyphényl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxoethyl ester, (2E)- [ACD/Index Name]
(E)-2-((3,4-dimethoxyphenethyl)amino)-2-oxoethyl 3-(4-methoxyphenyl)acrylate
{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
686280-76-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.14
ACD/KOC (pH 5.5): 788.04
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.14
ACD/KOC (pH 7.4): 788.04
Polar Surface Area: 83 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 338.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-009 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):  5.144
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3921
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6941
   Biowin6 (MITI Non-Linear Model):   0.4962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1495
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 17.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  4.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1468 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.8068 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.236 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.658E+004
      Log Koc:  4.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.785E-002  L/mol-sec
  Kb Half-Life at pH 8:     288.060  days   
  Kb Half-Life at pH 7:       7.887  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.805 (BCF = 63.81)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.392E+012  hours   (2.247E+011 days)
    Half-Life from Model Lake : 5.883E+013  hours   (2.451E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       9.51e-007       2.31         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement