ChemSpider 2D Image | (E)-1-Chloro-2-methoxyethene | C3H5ClO

(E)-1-Chloro-2-methoxyethene

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID4896159

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Chlor-2-methoxyethen [German] [ACD/IUPAC Name]
(E)-1-Chloro-2-methoxyethene [ACD/IUPAC Name]
(E)-1-Chloro-2-méthoxyéthène [French] [ACD/IUPAC Name]
(E)-2-Chlorovinyl methyl ether
252-246-5 [EINECS]
Ethene, 1-chloro-2-methoxy-, (E)- [ACD/Index Name]
1-chloro-2-methoxyethylene
34844-03-6 [RN]
5152-59-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 95.2±13.0 °C at 760 mmHg
Vapour Pressure: 52.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 22.3±13.9 °C
Index of Refraction: 1.419
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 110.04
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 110.04
Polar Surface Area: 9 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 89.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.65e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-003  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.167E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -0.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2447
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.3068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3376
 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):  2.04E+004 Pa (153 mm Hg)
  Log Koa (Koawin est  ): 1.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-010 
       Octanol/air (Koa) model:  8.79E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  7.03E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2268 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  18.3016 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    7.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.013 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.062563 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.125125 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.318 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     9.159 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.373  hours
    Half-Life from Model Lake :      95.63  hours   (3.985 days)

 Removal In Wastewater Treatment:
    Total removal:              38.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               36.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.9            15.3         1000       
   Water     67.4            360          1000       
   Soil      18.6            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 102 hr

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