ChemSpider 2D Image | (2R)-1-(4-Ethylphenyl)-1-oxo-2-propanyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate | C23H25ClO5

(2R)-1-(4-Ethylphenyl)-1-oxo-2-propanyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate

  • Molecular FormulaC23H25ClO5
  • Average mass416.895 Da
  • Monoisotopic mass416.139038 Da
  • ChemSpider ID5587857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-3-(3-Chloro-5-éthoxy-4-méthoxyphényl)acrylate de (2R)-1-(4-éthylphényl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-(4-Ethylphenyl)-1-oxo-2-propanyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate [ACD/IUPAC Name]
(2R)-1-(4-Ethylphenyl)-1-oxo-2-propanyl-(2E)-3-(3-chlor-5-ethoxy-4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-, (1R)-2-(4-ethylphenyl)-1-methyl-2-oxoethyl ester, (2E)- [ACD/Index Name]

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

ZINC04496207 [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: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 193.7±29.1 °C
Index of Refraction: 1.567
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5975.37
ACD/KOC (pH 5.5): 17567.65
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5975.37
ACD/KOC (pH 7.4): 17567.65
Polar Surface Area: 62 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 352.5±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  0.05492
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8661
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9979  (months      )
   Biowin4 (Primary Survey Model) :   3.3734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7298
 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):  8.01E-006 Pa (6.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4215 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.0815 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.563 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.462E+004
      Log Koc:  4.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.172E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.529  days   
  Kb Half-Life at pH 7:      25.286  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.645 (BCF = 441.3)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.58E+007  hours   (1.908E+006 days)
    Half-Life from Model Lake : 4.997E+008  hours   (2.082E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00171         4.49         1000       
   Water     4.38            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.12e+003 hr

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