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ChemSpider 2D Image | 773787 | C4H7ClO

773787

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID7783

More details:



Featured data source



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

(2-Chlorethoxy)ethen [German] [ACD/IUPAC Name]
(2-Chloroethoxy)ethene [ACD/IUPAC Name]
(2-Chloroéthoxy)éthène [French] [ACD/IUPAC Name]
110-75-8 [RN]
203-799-6 [EINECS]
2-chloroethyl ethenyl ether
2-CHLOROETHYL VINYL ETHER
773787
Ethene, (2-chloroethoxy)- [ACD/Index Name]
KN6300000
More...

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

99O7V53TS1 [DBID]
MFCD00000973 [DBID]
109983_ALDRICH [DBID]
AI3-01236 [DBID]
AI3-08749 [DBID]
BRN 0773787 [DBID]
BRN 1731373 [DBID]
C14687 [DBID]
CCRIS 2294 [DBID]
HSDB 1330 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 108.8±13.0 °C at 760 mmHg
Vapour Pressure: 29.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 16.1±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.29
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.29
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 107.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70 deg C
    BP  (exp database):  108 deg C
    VP  (exp database):  2.68E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.126e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  429 mg/L (25 deg C)
        Exper. Ref:  ENFIELD,CG ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22216 mg/L
    Wat Sol (Exper. database match) =  429.00
       Exper. Ref:  ENFIELD,CG ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-003  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
   Exper Database: 8.76E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.299E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -0.446  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5151
   Biowin6 (MITI Non-Linear Model):   0.4129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3956
 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):  3.57E+003 Pa (26.8 mm Hg)
  Log Koa (Koawin est  ): 1.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-010 
       Octanol/air (Koa) model:  1.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-008 
       Mackay model           :  6.72E-008 
       Octanol/air (Koa) model:  8.11E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4833 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.424 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 4.87E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.198 (BCF = 1.579)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00876 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.122  hours
    Half-Life from Model Lake :       98.8  hours   (4.117 days)

 Removal In Wastewater Treatment:
    Total removal:              77.54  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.63  percent
    Total to Air:               76.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.28            5.62         1000       
   Water     85.1            360          1000       
   Soil      6.42            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 73.6 hr




                    

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