ChemSpider 2D Image | 2,3-Dichlorooctane | C8H16Cl2

2,3-Dichlorooctane

  • Molecular FormulaC8H16Cl2
  • Average mass183.119 Da
  • Monoisotopic mass182.062912 Da
  • ChemSpider ID473552

More details:

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

2,3-Dichloroctan [German] [ACD/IUPAC Name]
2,3-Dichlorooctane [ACD/IUPAC Name]
2,3-Dichlorooctane [French] [ACD/IUPAC Name]
Octane, 2,3-dichloro- [ACD/Index Name]
"2,3-DICHLOROOCTANE"|"2,3-DICHLOROOCTANE"
21948-47-0 [RN]
MFCD06252201

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 77.1±14.6 °C
Index of Refraction: 1.442
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1527.43
ACD/KOC (pH 5.5): 6617.24
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1527.43
ACD/KOC (pH 7.4): 6617.24
Polar Surface Area: 0 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 184.1±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.692  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.896
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.3 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-002  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  0.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5460
   Biowin2 (Non-Linear Model)     :   0.1895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1022
 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):  84 Pa (0.63 mm Hg)
  Log Koa (Koawin est  ): 4.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  3.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  3.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1966 E-12 cm3/molecule-sec
      Half-Life =     2.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1295
      Log Koc:  3.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.014E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.166E+006  years  
  Kb Half-Life at pH 7: 2.166E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.866 (BCF = 734.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.771  hours
    Half-Life from Model Lake :      132.8  hours   (5.533 days)

 Removal In Wastewater Treatment:
    Total removal:              73.86  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    54.66  percent
    Total to Air:               18.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            49.4         1000       
   Water     8.19            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.25            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement