Found 4 results

Search term: MF = 'C_{3}H_{2}Cl_{6}'

ChemSpider 2D Image | 1,1,1,2,3,3-Hexachloropropane | C3H2Cl6

1,1,1,2,3,3-Hexachloropropane

  • Molecular FormulaC3H2Cl6
  • Average mass250.766 Da
  • Monoisotopic mass247.828766 Da
  • ChemSpider ID192746

More details:






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

1,1,1,2,3,3-Hexachloropropane [ACD/IUPAC Name]
1,1,1,2,3,3-Hexachloropropane [French] [ACD/IUPAC Name]
1,1,1,2,3,3-Hexachlorpropan [German] [ACD/IUPAC Name]
Propane, 1,1,1,2,3,3-hexachloro- [ACD/Index Name]
5406-70-2 [RN]
6174-95-4 [RN]
MFCD29066971

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

NSC7299 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 224.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 89.4±15.8 °C
Index of Refraction: 1.523
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 891.66
ACD/KOC (pH 5.5): 4501.46
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 891.66
ACD/KOC (pH 7.4): 4501.46
Polar Surface Area: 0 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 147.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.283  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.71
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-004  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -1.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2241
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7288  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0822
 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):  34.5 Pa (0.259 mm Hg)
  Log Koa (Koawin est  ): 5.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-008 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-006 
       Mackay model           :  6.95E-006 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1192 E-12 cm3/molecule-sec
      Half-Life =    89.761 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.8
      Log Koc:  2.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.673E-002  L/mol-sec
  Kb Half-Life at pH 8:     171.669  days   
  Kb Half-Life at pH 7:       4.700  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.215 (BCF = 163.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        149  hours   (6.209 days)
    Half-Life from Model Lake :       1758  hours   (73.27 days)

 Removal In Wastewater Treatment:
    Total removal:              21.72  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.19  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.714           2.15e+003    1000       
   Water     6.7             4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  1.63            3.89e+004    0          
     Persistence Time: 4.44e+003 hr




                    

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