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

1,1,2,2,3,3-HEXACHLOROPROPANE

  • Molecular FormulaC3H2Cl6
  • Average mass250.766 Da
  • Monoisotopic mass247.828766 Da
  • ChemSpider ID506444

More details:






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

1,1,2,2,3,3-Hexachloropropane [French] [ACD/IUPAC Name]
1,1,2,2,3,3-HEXACHLOROPROPANE [ACD/IUPAC Name]
1,1,2,2,3,3-Hexachlorpropan [German] [ACD/IUPAC Name]
Propane, 1,1,2,2,3,3-hexachloro- [ACD/Index Name]
[15600-01-8]
15600-01-8 [RN]
MFCD00039341

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

Density: 1.7±0.1 g/cm3
Boiling Point: 230.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.7±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: 4.30
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.47
ACD/KOC (pH 5.5): 3891.26
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.47
ACD/KOC (pH 7.4): 3891.26
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):  215.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  218.5 deg C

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.418E-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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 5.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1401 E-12 cm3/molecule-sec
      Half-Life =    76.363 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490
      Log Koc:  2.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.462  days   
  Kb Half-Life at pH 7:      54.621  days   

 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:  0.000248 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.354  hours
    Half-Life from Model Lake :      191.2  hours   (7.966 days)

 Removal In Wastewater Treatment:
    Total removal:              28.85  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    20.30  percent
    Total to Air:                8.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            1.83e+003    1000       
   Water     4.22            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  1.03            3.89e+004    0          
     Persistence Time: 3.53e+003 hr




                    

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