ChemSpider 2D Image | 2-Chloroallylidene-3,3-diacetate | C7H9ClO4

2-Chloroallylidene-3,3-diacetate

  • Molecular FormulaC7H9ClO4
  • Average mass192.597 Da
  • Monoisotopic mass192.018936 Da
  • ChemSpider ID71884

More details:

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

2-Chlor-1-propen-3,3-diyl-diacetat [German] [ACD/IUPAC Name]
2-Chloro-1-propene-3,3-diyl diacetate [ACD/IUPAC Name]
2-Chloroallylidene-3,3-diacetate
2-Propene-1,1-diol, 2-chloro-, diacetate [ACD/Index Name]
5459-90-5 [RN]
Diacétate de 2-chloro-1-propène-3,3-diyle [French] [ACD/IUPAC Name]
(1-acetoxy-2-chloro-prop-2-enyl) acetate
(1-acetyloxy-2-chloroprop-2-enyl) acetate
(1-acetyloxy-2-chloro-prop-2-enyl) ethanoate
1-(acetyloxy)-2-chloroprop-2-en-1-yl acetate
More...

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

BC85JPR5IM [DBID]
BRN 1779479 [DBID]
NSC 49607 [DBID]
NSC 6252 [DBID]
NSC49607 [DBID]
NSC6252 [DBID]
UNII:BC85JPR5IM [DBID]
UNII-BC85JPR5IM [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Ester; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1709

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

Density: 1.2±0.1 g/cm3
Boiling Point: 239.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 97.7±26.3 °C
Index of Refraction: 1.450
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.19
ACD/KOC (pH 5.5): 208.49
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.19
ACD/KOC (pH 7.4): 208.49
Polar Surface Area: 53 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 157.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4702
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -4.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7902
   Biowin6 (MITI Non-Linear Model):   0.7712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  131 Pa (0.984 mm Hg)
  Log Koa (Koawin est  ): 5.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-008 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.26E-007 
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8447 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.158E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.717  days   
  Kb Half-Life at pH 7:      37.167  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.207 (BCF = 1.612)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2064  hours   (85.99 days)
    Half-Life from Model Lake : 2.263E+004  hours   (942.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            14.8         1000       
   Water     40.6            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 391 hr

Click to predict properties on the Chemicalize site


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