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

1,2,3-Trichloropropane

  • Molecular FormulaC3H5Cl3
  • Average mass147.431 Da
  • Monoisotopic mass145.945679 Da
  • ChemSpider ID7013

More details:






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

1,2,3-Trichloropropane [ACD/IUPAC Name]
1,2,3-Trichloropropane [French] [ACD/IUPAC Name]
1,2,3-Trichlorpropan [German] [ACD/IUPAC Name]
96-18-4 [RN]
Propane, 1,2,3-trichloro- [ACD/Index Name]
1,2,3-Trichloro-propane
1,2,3-三氯丙烷 [Chinese]
2,3-DICHLOROPROPIONYL CHLORIDE
202-486-1 [EINECS]
7623-13-4 [RN]
More...

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

110124_ALDRICH [DBID]
46269_RIEDEL [DBID]
47794_SUPELCO [DBID]
AI3-26040 [DBID]
BRN 1732068 [DBID]
C14400 [DBID]
CCRIS 5874 [DBID]
HSDB 1340 [DBID]
NCGC00090694-01 [DBID]
NCI-C60220 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a chloroform-like odor. NIOSH TZ9275000
    • Safety:

      45-60-20/21/22 Alfa Aesar L04312
      53-45 Alfa Aesar L04312
      6.1 Alfa Aesar L04312
      Danger Alfa Aesar L04312
      DANGER: POISON, cancer risk, causes cyanosis, irritation Alfa Aesar L04312
      H350-H360F-H302-H312-H332 Alfa Aesar L04312
      HARMFUL Alfa Aesar L04312
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar L04312
      R20/21/22,R45,R60 SynQuest 1100-5-10, 133
      S36/37/39,S45,S60 SynQuest 1100-5-10, 133
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ9275000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TZ9275000
    • Symptoms:

      Irritation eyes, nose, throat; central nervous system depression; in animals: liver, kidney injury; [potential occupational carcinogen] NIOSH TZ9275000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys Cancer Site [in animals: forestomach, liver & mammary gland cancer] NIOSH TZ9275000
    • Incompatibility:

      Chemically-active metals, strong caustics & oxidizers NIOSH TZ9275000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH TZ9275000
    • Exposure Limits:

      NIOSH REL : Ca TWA 10 ppm (60 mg/m 3 ) [skin] See Appendix A OSHA PEL ?: TWA 50 ppm (300 mg/m 3 ) NIOSH TZ9275000
  • Gas Chromatography
    • Retention Index (Kovats):

      911 (estimated with error: 72) NIST Spectra mainlib_227548, replib_289088, replib_4383, replib_107261
    • Retention Index (Normal Alkane):

      895.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 96184; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      889.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 96184; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      890.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 96184; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      890 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96184; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      899 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 96184; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      894.2 (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: 96184; 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
      910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96184; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 96184; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
      1485.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 96184; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1455 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 96184; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      878.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 96184; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 96184; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      924 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 96184; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1420 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 96184; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) 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: 156.8±0.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 82.2±0.0 °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: 1.96
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.11
ACD/KOC (pH 5.5): 349.67
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.11
ACD/KOC (pH 7.4): 349.67
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
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.7 deg C
    BP  (exp database):  157 deg C
    VP  (exp database):  3.69E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  896.8
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1750 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.77 mg/L
    Wat Sol (Exper. database match) =  1750.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)

 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:   6.74E-006  atm-m3/mole
   Exper Database: 3.43E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -1.853  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.123
      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):  492 Pa (3.69 mm Hg)
  Log Koa (Koawin est  ): 4.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-009 
       Octanol/air (Koa) model:  3.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-007 
       Mackay model           :  4.88E-007 
       Octanol/air (Koa) model:  2.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3511 E-12 cm3/molecule-sec
      Half-Life =    30.466 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.396E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.337E+004  years  
  Kb Half-Life at pH 7: 2.337E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000343 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.312  hours
    Half-Life from Model Lake :      137.9  hours   (5.747 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:               13.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            731          1000       
   Water     25.3            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 464 hr




                    

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