ChemSpider 2D Image | (E)-1,2-Dichloro-1,2-diethoxyethene | C6H10Cl2O2

(E)-1,2-Dichloro-1,2-diethoxyethene

  • Molecular FormulaC6H10Cl2O2
  • Average mass185.048 Da
  • Monoisotopic mass184.005783 Da
  • ChemSpider ID2298011

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1,2-Dichlor-1,2-diethoxyethen [German] [ACD/IUPAC Name]
(E)-1,2-Dichloro-1,2-diethoxyethene [ACD/IUPAC Name]
(E)-1,2-Dichloro-1,2-diéthoxyéthène [French] [ACD/IUPAC Name]
Ethene, 1,2-dichloro-1,2-diethoxy-, (E)- [ACD/Index Name]
1,2-Diaethoxy-1,2-dichloraethen [German]
1,2-Diethoxy-1,2-dichloroethene
63918-52-5 [RN]
97962-45-3 [RN]
ETHENE, 1,2-DICHLORO-1,2-DIETHOXY-, (1E)-
Ethylene, 1,2-diethoxy-1,2-dichloro-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 202.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 70.4±27.4 °C
Index of Refraction: 1.460
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.05
ACD/KOC (pH 5.5): 368.76
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.05
ACD/KOC (pH 7.4): 368.76
Polar Surface Area: 18 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 156.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2496
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27959 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 :   4.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -1.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2664
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1851
 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):  145 Pa (1.09 mm Hg)
  Log Koa (Koawin est  ): 3.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-008 
       Octanol/air (Koa) model:  4.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-007 
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  3.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5450 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.089464 E-17 cm3/molecule-sec
      Half-Life =    12.810 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.2E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.489 (BCF = 3.085)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000486 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.027  hours
    Half-Life from Model Lake :      147.1  hours   (6.129 days)

 Removal In Wastewater Treatment:
    Total removal:              19.36  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               17.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.62            12           1000       
   Water     52.5            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 204 hr

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