ChemSpider 2D Image | Methyl chloro(cyclopropylidene)acetate | C6H7ClO2

Methyl chloro(cyclopropylidene)acetate

  • Molecular FormulaC6H7ClO2
  • Average mass146.572 Da
  • Monoisotopic mass146.013458 Da
  • ChemSpider ID329109

More details:






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

Acetic acid, 2-chloro-2-cyclopropylidene-, methyl ester [ACD/Index Name]
Chloro(cyclopropylidène)acétate de méthyle [French] [ACD/IUPAC Name]
methyl 2-chloro-2-cyclopropylideneacetate
methyl 2-chloro-2-cyclopropylidene-acetate
Methyl chloro(cyclopropylidene)acetate [ACD/IUPAC Name]
Methyl-chlor(cyclopropyliden)acetat [German] [ACD/IUPAC Name]
[82979-45-1]
82979-45-1 [RN]
'82979-45-1
Acetic acid, chlorocyclopropylidene-, methyl ester
More...

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

AIDS138117 [DBID]
AIDS-138117 [DBID]
CCRIS 4693 [DBID]
NCI60_015010 [DBID]
NSC644273 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15588]
    • Safety:

      20/21/22 Novochemy [NC-15588]
      20/21/36/37/39 Novochemy [NC-15588]
      GHS07; GHS09 Novochemy [NC-15588]
      H332; H403 Novochemy [NC-15588]
      P332+P313; P305+P351+P338 Novochemy [NC-15588]
      Warning Novochemy [NC-15588]
      Xn Novochemy [NC-15588]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 192.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 83.8±15.3 °C
Index of Refraction: 1.529
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.36
ACD/KOC (pH 5.5): 198.20
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.36
ACD/KOC (pH 7.4): 198.20
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 110.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1347
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4922.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6608
   Biowin6 (MITI Non-Linear Model):   0.6442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6737
 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):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 4.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  9.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  7.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3486 E-12 cm3/molecule-sec
      Half-Life =     1.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.374 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.68
      Log Koc:  1.576 

 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 = 0.892 (BCF = 7.798)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.08  hours
    Half-Life from Model Lake :      222.4  hours   (9.266 days)

 Removal In Wastewater Treatment:
    Total removal:               5.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                3.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            14.1         1000       
   Water     30.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 360 hr




                    

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