ChemSpider 2D Image | (2S)-2-{[(2E)-3-(4-Chlorophenyl)-2-propenoyl]oxy}propanoic acid | C12H11ClO4

(2S)-2-{[(2E)-3-(4-Chlorophenyl)-2-propenoyl]oxy}propanoic acid

  • Molecular FormulaC12H11ClO4
  • Average mass254.666 Da
  • Monoisotopic mass254.034592 Da
  • ChemSpider ID4943288

  • 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

(2S)-2-{[(2E)-3-(4-Chlorophenyl)-2-propenoyl]oxy}propanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2E)-3-(4-Chlorphenyl)-2-propenoyl]oxy}propansäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-chlorophenyl)-, (1S)-1-carboxyethyl ester, (2E)- [ACD/Index Name]
Acide (2S)-2-{[(2E)-3-(4-chlorophényl)-2-propenoyl]oxy}propanoïque [French] [ACD/IUPAC Name]
(2S)-2-{[(2E)-3-(4-CHLOROPHENYL)PROP-2-ENOYL]OXY}PROPANOIC ACID
2-Propenoic acid, 3-(4-chlorophenyl)-, 1-carboxyethyl ester, (S-(E))-
99473-64-0 [RN]
CCPL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 210.0±24.6 °C
Index of Refraction: 1.590
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 190.4±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-006  (Modified Grain method)
    Subcooled liquid VP: 4.81E-005 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):  288.3
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -8.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.8909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9295  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4806
   Biowin6 (MITI Non-Linear Model):   0.2675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0182
 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):  0.00641 Pa (4.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000468 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0448 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.7048 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.806 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): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.52
      Log Koc:  1.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.366E+006  hours   (1.819E+005 days)
    Half-Life from Model Lake : 4.763E+007  hours   (1.985E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00388         7.58         1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 759 hr

Click to predict properties on the Chemicalize site


Advertisement