ChemSpider 2D Image | 1,2-Bis(chloromethoxy)ethane | C4H8Cl2O2

1,2-Bis(chloromethoxy)ethane

  • Molecular FormulaC4H8Cl2O2
  • Average mass159.011 Da
  • Monoisotopic mass157.990128 Da
  • ChemSpider ID55540

More details:

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

Ethylene glycol bis(chloromethyl) ether
1,2-Bis(chlormethoxy)ethan [German] [ACD/IUPAC Name]
1,2-bis-(Chloromethoxy)ethane
1,2-Bis(chloromethoxy)ethane [ACD/IUPAC Name]
1,2-Bis(chlorométhoxy)éthane [French] [ACD/IUPAC Name]
13483-18-6 [RN]
236-791-6 [EINECS]
Ethane, 1,2-bis(chloromethoxy)- [ACD/Index Name]
1,2-bis(Chloromethoxy)ethane (90per cent)
1,2-bis[(chloromethyl)oxy]ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

64W2G7H6SA [DBID]
BRN 1735727 [DBID]
CCRIS 1870 [DBID]
HSDB 7105 [DBID]
NSC 508881 [DBID]
NSC508881 [DBID]
UNII:64W2G7H6SA [DBID]
UNII-64W2G7H6SA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 186.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 71.6±21.9 °C
    Index of Refraction: 1.433
    Molar Refractivity: 33.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 93.41
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.97
    ACD/KOC (pH 7.4): 93.41
    Polar Surface Area: 18 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 130.1±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.475  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.829e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2457
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4419
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3962
 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):  57.9 Pa (0.434 mm Hg)
  Log Koa (Koawin est  ): 4.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-008 
       Octanol/air (Koa) model:  7.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-006 
       Mackay model           :  4.15E-006 
       Octanol/air (Koa) model:  5.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6277 E-12 cm3/molecule-sec
      Half-Life =     1.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5
      Log Koc:  0.176 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        446  hours   (18.58 days)
    Half-Life from Model Lake :       4972  hours   (207.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             38.7         1000       
   Water     52.6            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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