ChemSpider 2D Image | Trichlorethanol | C2H3Cl3O

Trichlorethanol

  • Molecular FormulaC2H3Cl3O
  • Average mass149.404 Da
  • Monoisotopic mass147.924942 Da
  • ChemSpider ID11636294

More details:

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

1,1,2-Trichlorethanol
1,1,2-Trichlorethanol [German] [ACD/IUPAC Name]
1,1,2-Trichloroethanol [ACD/IUPAC Name]
1,1,2-Trichloroéthanol [French] [ACD/IUPAC Name]
Ethanol, 1,1,2-trichloro- [ACD/Index Name]
Trichlorethanol
TRICHLOROETHYL ALCOHOL
1,1,2-tris(chloranyl)ethanol
115-20-8 [RN]
1184913-49-2 [RN]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 188.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.4±6.0 kJ/mol
Flash Point: 67.7±25.9 °C
Index of Refraction: 1.499
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 144.90
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.34
ACD/KOC (pH 7.4): 125.16
Polar Surface Area: 20 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 93.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.746  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.268e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.466E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1583
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3880
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  88.8 Pa (0.666 mm Hg)
  Log Koa (Koawin est  ): 6.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-008 
       Octanol/air (Koa) model:  6.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-006 
       Mackay model           :  2.7E-006 
       Octanol/air (Koa) model:  4.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2287 E-12 cm3/molecule-sec
      Half-Life =    46.763 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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 = 0.235 (BCF = 1.718)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4589  hours   (191.2 days)
    Half-Life from Model Lake : 5.016E+004  hours   (2090 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            1.12e+003    1000       
   Water     42.5            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement