ChemSpider 2D Image | 1,1,2-TRICHLOROPROPANE | C3H5Cl3

1,1,2-TRICHLOROPROPANE

  • Molecular FormulaC3H5Cl3
  • Average mass147.431 Da
  • Monoisotopic mass145.945679 Da
  • ChemSpider ID11240

More details:






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

1,1,2-Trichloropropane [French] [ACD/IUPAC Name]
1,1,2-TRICHLOROPROPANE [ACD/IUPAC Name]
1,1,2-Trichlorpropan [German] [ACD/IUPAC Name]
Propane, 1,1,2-trichloro- [ACD/Index Name]
1,1,2-TRICHLOROPROPANE 96+%
209-951-8 [EINECS]
2-Chloropropylidene Chloride
2-ChloropropylideneChloride
598-77-6 [RN]
MFCD00018864

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

BRN 1731988 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      806 (estimated with error: 72) NIST Spectra mainlib_230231, replib_21376, replib_113124
    • Retention Index (Normal Alkane):

      827 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 598776; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) 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: 125.3±8.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 44.3±14.0 °C
Index of Refraction: 1.451
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.21
ACD/KOC (pH 5.5): 360.56
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.21
ACD/KOC (pH 7.4): 360.56
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 113.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  132 deg C
    VP  (exp database):  3.10E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  655.1
       log Kow used: 2.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,W (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1506.2 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  MACKAY,D & SHIU,W (1981)

 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:   1.65E-004  atm-m3/mole
   Exper Database: 3.17E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.707E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -1.887  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.317
      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)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  413 Pa (3.1 mm Hg)
  Log Koa (Koawin est  ): 4.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-009 
       Octanol/air (Koa) model:  5.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-007 
       Mackay model           :  5.81E-007 
       Octanol/air (Koa) model:  4.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4152 E-12 cm3/molecule-sec
      Half-Life =    25.761 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.523E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.442  years  
  Kb Half-Life at pH 7:      14.422  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.171 (BCF = 14.82)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000317 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.482  hours
    Half-Life from Model Lake :      139.8  hours   (5.825 days)

 Removal In Wastewater Treatment:
    Total removal:              15.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:               12.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.8            618          1000       
   Water     21.9            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 540 hr




                    

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