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
98-07-7 [RN]
Benzene, (trichloromethyl)- [ACD/Index Name]
Benzoic Trichloride
benzotrichloride [Wiki]
toluene trichloride
Trichloromethyl benzene
More...

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

12800_FLUKA [DBID]
147893_ALDRICH [DBID]
36911_RIEDEL [DBID]
442428_SUPELCO [DBID]
NSC 14663 [DBID]
RCRA waste number U023 [DBID]
UN 2226 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 6000 mg kg-1, ORL-MUS LD50 702 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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