ChemSpider 2D Image | MFCD02149447 | C11H11ClO2

MFCD02149447

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID4534677
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2-Chlorophényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
(E)-ethyl 3-(2-chlorophenyl)acrylate
24393-51-9 [RN]
2-Propenoic acid, 3-(2-chlorophenyl)-, ethyl ester, (2E)- [ACD/Index Name]
ethyl (2E)-3-(2-chlorophenyl)-2-propenoate
Ethyl (2E)-3-(2-chlorophenyl)acrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-(2-chlorphenyl)acrylat [German] [ACD/IUPAC Name]
MFCD02149447
(e)-ethyl 3-(2-chlorophenyl)acrylate(wxc02695)
2-Propenoic acid, 3-(2-chlorophenyl)-, ethyl ester [ACD/Index Name]
More...

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

AIDS135952 [DBID]
AIDS-135952 [DBID]
NSC636705 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 149.9±16.4 °C
Index of Refraction: 1.563
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.21
ACD/KOC (pH 5.5): 1404.61
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.21
ACD/KOC (pH 7.4): 1404.61
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 178.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00274  (Modified Grain method)
    Subcooled liquid VP: 0.00458 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):  40.11
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-006  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6390
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5304
   Biowin6 (MITI Non-Linear Model):   0.4152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0233
 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):  0.611 Pa (0.00458 mm Hg)
  Log Koa (Koawin est  ): 7.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-006 
       Octanol/air (Koa) model:  4.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.000365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6912 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.3512 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.063 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): 0.000285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.989 (BCF = 97.57)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      915.2  hours   (38.13 days)
    Half-Life from Model Lake : 1.011E+004  hours   (421.1 days)

 Removal In Wastewater Treatment:
    Total removal:              12.85  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            7.9          1000       
   Water     17.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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