ChemSpider 2D Image | 1,1,2-Trichloro-2-ethoxyethane | C4H7Cl3O

1,1,2-Trichloro-2-ethoxyethane

  • Molecular FormulaC4H7Cl3O
  • Average mass177.457 Da
  • Monoisotopic mass175.956253 Da
  • ChemSpider ID144399

More details:

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

1,1,2-Trichlor-2-ethoxyethan [German] [ACD/IUPAC Name]
1,1,2-Trichloro-2-ethoxyethane [ACD/IUPAC Name]
1,1,2-Trichloro-2-éthoxyéthane [French] [ACD/IUPAC Name]
Ethane, 1,1,2-trichloro-2-ethoxy- [ACD/Index Name]
Ethyl 1,2,2-trichloroethyl ether
1,1,2-TRICHLORO-2-ETHOXY-ETHANE
687-44-5 [RN]
80220-04-8 [RN]
MFCD19707556

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

Density: 1.3±0.1 g/cm3
Boiling Point: 183.9±35.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 66.9±26.0 °C
Index of Refraction: 1.454
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.37
ACD/KOC (pH 5.5): 464.78
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.37
ACD/KOC (pH 7.4): 464.78
Polar Surface Area: 9 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 135.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2148
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9907.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0185
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1374
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1496
 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):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 4.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  4.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  3.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1297 E-12 cm3/molecule-sec
      Half-Life =     3.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.72
      Log Koc:  1.316 

 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 = 0.581 (BCF = 3.814)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.11  hours
    Half-Life from Model Lake :      254.7  hours   (10.61 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.76            82           1000       
   Water     37.3            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 515 hr

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