ChemSpider 2D Image | 3-Methylbenzyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate | C20H21ClO4

3-Methylbenzyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate

  • Molecular FormulaC20H21ClO4
  • Average mass360.831 Da
  • Monoisotopic mass360.112823 Da
  • ChemSpider ID17067529

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Chloro-5-éthoxy-4-méthoxyphényl)acrylate de 3-méthylbenzyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-, (3-methylphenyl)methyl ester, (2E)- [ACD/Index Name]
3-Methylbenzyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate [ACD/IUPAC Name]
3-Methylbenzyl-(2E)-3-(3-chlor-5-ethoxy-4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 178.0±27.7 °C
Index of Refraction: 1.577
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2441.74
ACD/KOC (pH 5.5): 9257.88
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2441.74
ACD/KOC (pH 7.4): 9257.88
Polar Surface Area: 45 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 303.8±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  0.1321
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1443  (months      )
   Biowin4 (Primary Survey Model) :   3.4765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4767
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2702
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3240 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.9840 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.293 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): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.655E+004
      Log Koc:  4.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.438  days   
  Kb Half-Life at pH 7:       5.789  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.452 (BCF = 2834)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.312E+005  hours   (5465 days)
    Half-Life from Model Lake : 1.431E+006  hours   (5.962E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0286          4.07         1000       
   Water     5.21            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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