ChemSpider 2D Image | Ethyl (2E)-3-(4-chlorophenyl)-2-butenoate | C12H13ClO2

Ethyl (2E)-3-(4-chlorophenyl)-2-butenoate

  • Molecular FormulaC12H13ClO2
  • Average mass224.683 Da
  • Monoisotopic mass224.060410 Da
  • ChemSpider ID1220348

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophényl)-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 3-(4-chlorophenyl)-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-(4-chlorophenyl)-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-3-(4-chlorphenyl)-2-butenoat [German] [ACD/IUPAC Name]
(E)-3-(4-Chloro-phenyl)-but-2-enoic acid ethyl ester
21757-98-2 [RN]
628698-07-7 [RN]
81187-86-2 [RN]
ethyl (2E)-3-(4-chlorophenyl)but-2-enoate
ethyl (E)-3-(4-chlorophenyl)-2-butenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC622917 [DBID]
ZINC01391580 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 311.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 151.3±14.7 °C
    Index of Refraction: 1.530
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 312.23
    ACD/KOC (pH 5.5): 2124.00
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 312.23
    ACD/KOC (pH 7.4): 2124.00
    Polar Surface Area: 26 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 198.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  11.53
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.744E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -3.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.8679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.3194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0173
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 7.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.000826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5022 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1276
      Log Koc:  3.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.411 (BCF = 257.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.1  hours   (5.795 days)
    Half-Life from Model Lake :       1643  hours   (68.46 days)

 Removal In Wastewater Treatment:
    Total removal:              32.12  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.55  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0713          1.6          1000       
   Water     16.6            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.3             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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