ChemSpider 2D Image | Propane, trichloro- | C3H5Cl3

Propane, trichloro-

  • Molecular FormulaC3H5Cl3
  • Average mass147.431 Da
  • Monoisotopic mass145.945679 Da
  • ChemSpider ID23024

More details:






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

1,1,1-Trichloropropane [ACD/IUPAC Name]
1,1,1-Trichloropropane [French] [ACD/IUPAC Name]
1,1,1-Trichlorpropan [German] [ACD/IUPAC Name]
247-216-3 [EINECS]
Propane, 1,1,1-trichloro- [ACD/Index Name]
Propane, trichloro-
25735-29-9 [RN]
4-01-00-00198 [Beilstein]
7789-89-1 [RN]
MFCD01697592 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08446 [DBID]
BRN 1731972 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      707 (estimated with error: 72) NIST Spectra mainlib_4380
    • Retention Index (Normal Alkane):

      736 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7789891; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 108.0±8.0 °C at 760 mmHg
Vapour Pressure: 30.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 27.0±14.0 °C
Index of Refraction: 1.455
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.33
ACD/KOC (pH 5.5): 738.20
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.33
ACD/KOC (pH 7.4): 738.20
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 112.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  108 deg C
    VP  (exp database):  3.16E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  DILLING,WL (1977)
     Water Sol (Exper. database match) =  1900 mg/L ( deg C)
        Exper. Ref:  HUTCHINSON,TC ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.88 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  DILLING,WL (1977)
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  HUTCHINSON,TC ET AL. (1980)

 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:   2.28E-002  atm-m3/mole
   Exper Database: 3.23E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -0.879  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1593
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1417  (months      )
   Biowin4 (Primary Survey Model) :   3.1798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 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):  4.21E+003 Pa (31.6 mm Hg)
  Log Koa (Koawin est  ): 4.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-010 
       Octanol/air (Koa) model:  2.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-008 
       Mackay model           :  5.7E-008 
       Octanol/air (Koa) model:  2.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2317 E-12 cm3/molecule-sec
      Half-Life =    46.158 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.982E-010  L/mol-sec
  Kb Half-Life at pH 8: 1.108E+008  years  
  Kb Half-Life at pH 7: 1.108E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.741 (BCF = 55.1)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00323 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      117.7  hours   (4.905 days)

 Removal In Wastewater Treatment:
    Total removal:              58.35  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.21  percent
    Total to Air:               53.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.3            1.11e+003    1000       
   Water     19.5            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  0.734           1.3e+004     0          
     Persistence Time: 460 hr




                    

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