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ChemSpider 2D Image | Methyl (2Z)-2-[2-(chloromethyl)phenyl]-3-methoxyacrylate | C12H13ClO3

Methyl (2Z)-2-[2-(chloromethyl)phenyl]-3-methoxyacrylate

  • Molecular FormulaC12H13ClO3
  • Average mass240.683 Da
  • Monoisotopic mass240.055328 Da
  • ChemSpider ID8306505

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[2-(Chlorométhyl)phényl]-3-méthoxyacrylate de méthyle [French] [ACD/IUPAC Name]
117428-95-2 [RN]
Benzeneacetic acid, 2-(chloromethyl)-α-(methoxymethylene)-, methyl ester, (αZ)- [ACD/Index Name]
Methyl (2Z)-2-[2-(chloromethyl)phenyl]-3-methoxyacrylate [ACD/IUPAC Name]
methyl (2Z)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate
Methyl-(2Z)-2-[2-(chlormethyl)phenyl]-3-methoxyacrylat [German] [ACD/IUPAC Name]
117428-51-0 [RN]
Methyl (E)-3-methoxy-2-(2-chloromethylphenyl)-2-propenoate
Methyl 2-(2-(chloromethyl)phenyl)-3-methoxyacrylate
MFCD14635207

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 155.0±26.9 °C
Index of Refraction: 1.532
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.95
ACD/KOC (pH 5.5): 829.51
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.95
ACD/KOC (pH 7.4): 829.51
Polar Surface Area: 36 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 204.3±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    Subcooled liquid VP: 0.000525 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):  215.7
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  727.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.1663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1143
 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):  0.07 Pa (0.000525 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8322 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.5
      Log Koc:  2.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6057  hours   (252.4 days)
    Half-Life from Model Lake : 6.621E+004  hours   (2759 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0885          1.82         1000       
   Water     23.4            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 949 hr

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