ChemSpider 2D Image | 1,2-Dichloroethanol | C2H4Cl2O

1,2-Dichloroethanol

  • Molecular FormulaC2H4Cl2O
  • Average mass114.959 Da
  • Monoisotopic mass113.963921 Da
  • ChemSpider ID137769

More details:

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

1,2-Dichlorethanol [German] [ACD/IUPAC Name]
1,2-Dichloroethanol [ACD/IUPAC Name]
1,2-Dichloroéthanol [French] [ACD/IUPAC Name]
Ethanol, 1,2-dichloro- [ACD/Index Name]
74054-85-6 [RN]
C20305
ETHANOL, 1,2-DICHLORO-(9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 166.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 85.8±17.2 °C
Index of Refraction: 1.460
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 55.81
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 55.79
Polar Surface Area: 20 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 82.2±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.932  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.902e+005
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8666e+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 :   4.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.412E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -4.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.2294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5322
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  111 Pa (0.833 mm Hg)
  Log Koa (Koawin est  ): 5.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-008 
       Octanol/air (Koa) model:  2.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.76E-007 
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  2.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1966 E-12 cm3/molecule-sec
      Half-Life =     8.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1415  hours   (58.96 days)
    Half-Life from Model Lake : 1.553E+004  hours   (646.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.34            215          1000       
   Water     42.2            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 431 hr

Click to predict properties on the Chemicalize site


Advertisement