ChemSpider 2D Image | MFCD11502535 | C6H9ClO2

MFCD11502535

  • Molecular FormulaC6H9ClO2
  • Average mass148.587 Da
  • Monoisotopic mass148.029114 Da
  • ChemSpider ID13089789

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Chloro-2-méthyl-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-chloro-2-methyl-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-chloro-2-methyl-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-chlor-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
MFCD11502535
1021906-38-6 [RN]
2-Methyl-4-chloro-2-butenoic acid methyl ester
56905-07-8 [RN]
CID 71444456
METHYL (2E)-4-CHLORO-2-METHYLBUT-2-ENOATE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 185.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 75.1±18.1 °C
Index of Refraction: 1.448
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.92
ACD/KOC (pH 5.5): 285.52
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.92
ACD/KOC (pH 7.4): 285.52
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 135.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.758  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1691
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-005  atm-m3/mole
   Group Method:   1.69E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.764E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -2.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6713
   Biowin6 (MITI Non-Linear Model):   0.6318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7866
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  91.9 Pa (0.689 mm Hg)
  Log Koa (Koawin est  ): 4.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-008 
       Octanol/air (Koa) model:  6.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.61E-006 
       Octanol/air (Koa) model:  5.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8239 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.388 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 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 = 0.795 (BCF = 6.238)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      43.47  hours   (1.811 days)
    Half-Life from Model Lake :      576.5  hours   (24.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.964           7.69         1000       
   Water     32.4            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 392 hr

Click to predict properties on the Chemicalize site


Advertisement