ChemSpider 2D Image | Methyl (2E)-2-(4-chloro-2-methylphenoxy)-3-methoxyacrylate | C12H13ClO4

Methyl (2E)-2-(4-chloro-2-methylphenoxy)-3-methoxyacrylate

  • Molecular FormulaC12H13ClO4
  • Average mass256.682 Da
  • Monoisotopic mass256.050232 Da
  • ChemSpider ID13516166

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Chloro-2-méthylphénoxy)-3-méthoxyacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(4-chloro-2-methylphenoxy)-3-methoxy-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(4-chloro-2-methylphenoxy)-3-methoxyacrylate [ACD/IUPAC Name]
Methyl-(2E)-2-(4-chlor-2-methylphenoxy)-3-methoxyacrylat [German] [ACD/IUPAC Name]
(E)-methyl 2-(4-chloro-2-methylphenoxy)-3-methoxyacrylate
255908-42-0 [RN]
methyl (2E)-2-(4-chloro-2-methylphenoxy)-3-methoxyprop-2-enoate
methyl (E)-2-(4-chloro-2-methylphenoxy)-3-methoxyprop-2-enoate
methyl2-(4-chloro-2-methylphenoxy)-3-methoxyacrylate
methylchloromethylphenoxymethoxyacrylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 360.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 145.6±26.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.56
    ACD/KOC (pH 5.5): 943.95
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.56
    ACD/KOC (pH 7.4): 943.95
    Polar Surface Area: 45 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 210.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    Subcooled liquid VP: 0.000536 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):  204.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.6950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5682
   Biowin6 (MITI Non-Linear Model):   0.3303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3643
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 6.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  8.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  6.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4193 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.45
      Log Koc:  1.703 

 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 = 1.127 (BCF = 13.41)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      550.2  hours   (22.92 days)
    Half-Life from Model Lake :       6136  hours   (255.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           2.88         1000       
   Water     24.9            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 893 hr

    Click to predict properties on the Chemicalize site


    Advertisement