ChemSpider 2D Image | 1,1,1-Trichloro-2-(methoxymethoxy)ethane | C4H7Cl3O2

1,1,1-Trichloro-2-(methoxymethoxy)ethane

  • Molecular FormulaC4H7Cl3O2
  • Average mass193.456 Da
  • Monoisotopic mass191.951157 Da
  • ChemSpider ID10004946

More details:






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

1,1,1-Trichlor-2-(methoxymethoxy)ethan [German] [ACD/IUPAC Name]
1,1,1-Trichloro-2-(methoxymethoxy)ethane [ACD/IUPAC Name]
1,1,1-Trichloro-2-(méthoxyméthoxy)éthane [French] [ACD/IUPAC Name]
Ethane, 1,1,1-trichloro-2-(methoxymethoxy)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 180.1±35.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 62.1±26.0 °C
Index of Refraction: 1.458
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.20
ACD/KOC (pH 5.5): 463.23
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.20
ACD/KOC (pH 7.4): 463.23
Polar Surface Area: 18 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 141.5±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1835
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5574
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0227  (months      )
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3097
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0842
 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):  288 Pa (2.16 mm Hg)
  Log Koa (Koawin est  ): 5.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  9.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-007 
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  7.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9201 E-12 cm3/molecule-sec
      Half-Life =     1.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795
      Log Koc:  0.254 

 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 = 0.572 (BCF = 3.732)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      278.4  hours   (11.6 days)
    Half-Life from Model Lake :       3154  hours   (131.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            37.1         1000       
   Water     39              1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 876 hr




                    

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