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Halothane C2HBrClF3 structure – Flashcards

Flashcard maker : Evie Nicholson

Molecular Formula	C₂HBrClF₃
Average mass	197.382 Da
Density	1.9±0.1 g/cm³
Boiling Point	53.4±8.0 °C at 760 mmHg
Flash Point	-13.9±18.4 °C
Molar Refractivity	24.3±0.3 cm³
Polarizability	9.6±0.5 10^-24cm³
Surface Tension	22.2±3.0 dyne/cm
Molar Volume	102.9±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -118 °C Jean-Claude Bradley Open Melting Point Dataset 16671, 21866
- Experimental Boiling Point:
  
  49-50 °C Alfa Aesar
  
  122 F (50 °C)
  NIOSH KH6550000
  
  49-50 °C Alfa Aesar L10179
  
  50 °C SynQuest 52170, 1100-F-02
- Experimental Vapor Pressure:
  
  243 mmHg NIOSH KH6550000
  
  232.65 mmHg SynQuest 1100-F-02
- Experimental Flash Point:
- Experimental Freezing Point:
  
  -180 F (-117.7778 °C)
  NIOSH KH6550000
- Experimental Gravity:
  
  20 g/mL SynQuest 1100-F-02
  
  1.872 g/mL Alfa Aesar L10179
  
  1.872 g/mL SynQuest 1100-F-02
- Experimental Refraction Index:
  
  1.3691 Alfa Aesar L10179
  
  1.3691 SynQuest 52170, 1100-F-02
- Experimental Solubility:
  
  0.3% NIOSH KH6550000
  
  10 mM in DMSO MedChem Express http://www.medchemexpress.com/Edoxudine.html, HY-B1010

Miscellaneous

Appearance:

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

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

Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 1100-F-02

LIGHT-SENSITIVE/Target organ effect/Irritant SynQuest 1100-F-02, 52170

P280-P281-P305+P351+P338-P310-P405-P501a Alfa Aesar L10179

R36/37/38,R48 SynQuest 1100-F-02, 52170

S13,S23,S24/25,S26,S36/37/39,S45 SynQuest 1100-F-02, 52170

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
Compound Source:

synthesis Microsource
[01505434]

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

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

Click to predict properties on the Chemicalize site

Halothane C2HBrClF3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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