ChemSpider 2D Image | benzotrichloride | C7H5Cl3

benzotrichloride

  • Molecular FormulaC7H5Cl3
  • Average mass195.474 Da
  • Monoisotopic mass193.945679 Da
  • ChemSpider ID13882366

More details:



Featured data source



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

(Trichlormethyl)benzol [German] [ACD/IUPAC Name]
(Trichloromethyl)benzene [ACD/IUPAC Name]
(Trichlorométhyl)benzène [French] [ACD/IUPAC Name]
1-(trichloromethyl)benzene
202-634-5 [EINECS]
98-07-7 [RN]
Benzene, (trichloromethyl)- [ACD/Index Name]
Benzoic Trichloride
benzotrichloride [Wiki]
MFCD00000786 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12800_FLUKA [DBID]
147893_ALDRICH [DBID]
36911_RIEDEL [DBID]
442428_SUPELCO [DBID]
AI3-02583 [DBID]
BRN 0508152 [DBID]
CCRIS 1292 [DBID]
HSDB 2076 [DBID]
NCGC00090931-01 [DBID]
NCGC00090931-02 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Incompatible with strongoxidizing agents, moisture. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6000 mg kg-1, ORL-MUS LD50 702 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      45-22-23-37/38-41 Alfa Aesar A15652
      53-45 Alfa Aesar A15652
      8 Alfa Aesar A15652
      Danger Alfa Aesar A15652
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15652
      H330-H350-H318-H302-H315-H335 Alfa Aesar A15652
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A15652
      Safety glasses, gloves, good ventilation. Handle as a possible carcinogen.Should not be handled by untrained personnel. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82274
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 72) NIST Spectra mainlib_291323, replib_107463, replib_228677
    • Retention Index (Normal Alkane):

      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 98077; Active phase: OV-101; Carrier gas: Nitrogen; 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
      1204.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 98077; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1698.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 98077; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1701.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 98077; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
    • Retention Index (Linear):

      1187.4 (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: 98077; 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
      1200 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 98077; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 213.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 133.2±21.5 °C
Index of Refraction: 1.557
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 438.23
ACD/KOC (pH 5.5): 2707.28
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 438.23
ACD/KOC (pH 7.4): 2707.28
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 140.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  221 deg C
    VP  (exp database):  4.14E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.72
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.574 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -1.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2645
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0575  (months      )
   Biowin4 (Primary Survey Model) :   3.1153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2426
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1989
 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):  55.2 Pa (0.414 mm Hg)
  Log Koa (Koawin est  ): 5.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-008 
       Octanol/air (Koa) model:  1.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-006 
       Mackay model           :  4.35E-006 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3573 E-12 cm3/molecule-sec
      Half-Life =    29.938 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.300 (BCF = 199.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.575  hours
    Half-Life from Model Lake :      167.1  hours   (6.964 days)

 Removal In Wastewater Treatment:
    Total removal:              32.75  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    24.33  percent
    Total to Air:                8.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05            719          1000       
   Water     8.38            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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