ChemSpider 2D Image | Halothane | C2HBrClF3

Halothane

  • Molecular FormulaC2HBrClF3
  • Average mass197.382 Da
  • Monoisotopic mass195.890213 Da
  • ChemSpider ID3441

More details:

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

Halothane [BAN] [INN] [JAN] [Wiki]
(±)-Halothane
151-67-7 [RN]
1736947 [Beilstein]
205-796-5 [EINECS]
2-Brom-2-chlor-1,1,1-trifluorethan [German] [ACD/IUPAC Name]
2-bromo-2-chloro-1,1,1-trifluoroethane [ACD/IUPAC Name]
2-Bromo-2-chloro-1,1,1-trifluoroéthane [French] [ACD/IUPAC Name]
2-Chloro-2-bromo-1,1,1-trifluoroethane
Alotano [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

697 [DBID]
KH6550000 [DBID]
R 123B1 [DBID]
UNII:UQT9G45D1P [DBID]
UQT9G45D1P [DBID]
16730_FLUKA [DBID]
B4388_SIGMA [DBID]
BRN 1736947 [DBID]
C07515 [DBID]
CCRIS 6244 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Clear, colorless liquid with a sweetish, pleasant odor. [inhalation anesthetic] NIOSH KH6550000

    • Toxicity:

      Organic Compound; Organochloride; Organobromide; Organofluoride; Bromide Compound; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D3001

    • Safety:

      26-36/37/39 Alfa Aesar L10179
      41-68 Alfa Aesar L10179
      Danger Alfa Aesar L10179
      H318-H341 Alfa Aesar L10179
      IRRITANT Alfa Aesar L10179
      N01AB01 Wikidata Q32921
      P280-P281-P305+P351+P338-P310-P405-P501a Alfa Aesar L10179
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L10179

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KH6550000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KH6550000

    • Symptoms:

      Irritation eyes, skin, respiratory system; confusion, drowsiness, dizziness, nausea, analgesia, anesthesia; cardiac arrhythmias; liver, kidney damage; decreased audio-visual performance; in animals: r eproductive effects NIOSH KH6550000

    • Target Organs:

      Eyes, skin, respiratory system, cardiovascular system, central nervous system, liver, kidneys, reproductive system NIOSH KH6550000
      GABAR modulator;GluR antagonist; Potassium Channel inhibitor TargetMol T0954

    • Incompatibility:

      May attack rubber & some plastics; sensitive to light. [Note: Light causes decomposition. May be stabilized with 0.01% thymol.] NIOSH KH6550000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH KH6550000

    • Exposure Limits:

      NIOSH REL*: C 2 ppm (16.2 mg/m 3 ) [60-minute] [*Note: REL for exposure to waste anesthetic gas.] OSHA PEL : none NIOSH KH6550000

    • Chemical Class:

      A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5615, CHEBI:5615

    • Bio Activity:

      Glycine receptor;GABAR;NMDA receptor ;Potassium Channel TargetMol T0954
      Halothane is an inhalational general anesthetic. MedChem Express http://www.medchemexpress.com/Edoxudine.html, HY-B1010
      Halothane is an inhalational general anesthetic. It is the only inhalational anesthetic containing bromine. MedChem Express HY-B1010
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T0954
      Others MedChem Express HY-B1010
  • Gas Chromatography

    • Retention Index (Kovats):

      491 (estimated with error: 89) NIST Spectra mainlib_238098, replib_155469, replib_290805

    • Retention Index (Normal Alkane):

      541 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 151677; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      543 (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: 151677; 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
      533 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 151677; 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
      584.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 30 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 151677; Active phase: PoraPLOT; Carrier gas: He; Data type: Normal alkane RI; Authors: Ojanpera, I.; Pihlainen, K.; Vuori, E., Identification limits for volatile organic compounds in the blood by purge-and-trap GC/FTIR, J. Anal. Toxicol., 22, 1998, 290-295.) NIST Spectra nist ri
      555 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 151677; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      858 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 151677; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 53.4±8.0 °C at 760 mmHg
Vapour Pressure: 268.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.4±3.0 kJ/mol
Flash Point: -13.9±18.4 °C
Index of Refraction: 1.389
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.40
ACD/KOC (pH 5.5): 447.07
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.40
ACD/KOC (pH 7.4): 447.07
Polar Surface Area: 0 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 102.9±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) =  2.26
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  291  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -118 deg C
    BP  (exp database):  50.2 deg C
    VP  (exp database):  3.02E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.75
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4070 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.86 mg/L
    Wat Sol (Exper. database match) =  4070.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.03E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.516E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -0.081  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0244
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1058  (months      )
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0147
 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):  4.03E+004 Pa (302 mm Hg)
  Log Koa (Koawin est  ): 2.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-011 
       Octanol/air (Koa) model:  5.9E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-009 
       Mackay model           :  5.96E-009 
       Octanol/air (Koa) model:  4.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0147 E-12 cm3/molecule-sec
      Half-Life =   729.826 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.312E-004  L/mol-sec
  Kb Half-Life at pH 8:      30.038  years  
  Kb Half-Life at pH 7:     300.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      133.9  hours   (5.579 days)

 Removal In Wastewater Treatment:
    Total removal:              88.81  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               87.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.6            5.7e+003     1000       
   Water     46.8            1.44e+003    1000       
   Soil      5.37            2.88e+003    1000       
   Sediment  0.282           1.3e+004     0          
     Persistence Time: 181 hr

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