ChemSpider 2D Image | 1,1,3-Trichloropropane | C3H5Cl3


  • Molecular FormulaC3H5Cl3
  • Average mass147.431 Da
  • Monoisotopic mass145.945679 Da
  • ChemSpider ID30645

More details:

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

1,1,3-Trichloropropane [ACD/IUPAC Name]
1,1,3-Trichloropropane [French] [ACD/IUPAC Name]
1,1,3-Trichlorpropan [German] [ACD/IUPAC Name]
Propane, 1,1,3-trichloro- [ACD/Index Name]
20395-25-9 [RN]
MFCD19231975 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 141.0±8.0 °C at 760 mmHg
Vapour Pressure: 7.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 59.7±14.0 °C
Index of Refraction: 1.453
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.77
ACD/KOC (pH 5.5): 404.38
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.77
ACD/KOC (pH 7.4): 404.38
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 112.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -59 deg C
    BP  (exp database):  145.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  567
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-003  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -0.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3432
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6782
 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):  604 Pa (4.53 mm Hg)
  Log Koa (Koawin est  ): 3.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-009 
       Octanol/air (Koa) model:  3.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-007 
       Mackay model           :  3.97E-007 
       Octanol/air (Koa) model:  2.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9022 E-12 cm3/molecule-sec
      Half-Life =    11.856 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.837E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.196E+007  years  
  Kb Half-Life at pH 7: 1.196E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.227 (BCF = 16.88)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.176  hours
    Half-Life from Model Lake :      169.2  hours   (7.049 days)

 Removal In Wastewater Treatment:
    Total removal:               9.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                6.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.22            285          1000       
   Water     20.2            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 707 hr


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