methoxyflurane C3H4Cl2F2O structure – Flashcards

Flashcard maker : Kael Dunlap

Molecular Formula C3H4Cl2F2O
Average mass 164.966 Da
Density 1.4±0.1 g/cm3
Boiling Point 105.0±0.0 °C at 760 mmHg
Flash Point 10.6±25.9 °C
Molar Refractivity 27.6±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 118.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -35 °C SynQuest
      -35 °C Oxford University Chemical Safety Data (No longer updated) More details
      -36 °C Jean-Claude Bradley Open Melting Point Dataset 1121
      -35 °C Jean-Claude Bradley Open Melting Point Dataset 15125, 16697, 21744
      -35 °C Matrix Scientific
      -36 °C Alfa Aesar L17285
      -35 °C Matrix Scientific 008896
      -35 °C SynQuest 14656, 2107-7-06
    • Experimental Boiling Point:

      220 F (104.4444 °C)
      NIOSH KN7820000
      105 °C Oxford University Chemical Safety Data (No longer updated) More details
      103-104.5 °C Matrix Scientific
      105 °C Alfa Aesar L17285
      103-104.5 °C Matrix Scientific 008896
      103-104.5 °C SynQuest 14656, 2107-7-06
    • Experimental Optical Rotation:

      1.3861 Matrix Scientific 008896
    • Experimental Vapor Pressure:

      23 mmHg NIOSH KN7820000
      23 mmHg SynQuest
      23 °C SynQuest 14656
      23 mmHg SynQuest 14656, 2107-7-06
    • Experimental Flash Point:

      63 °C Oxford University Chemical Safety Data (No longer updated) More details
      37 °C Alfa Aesar
      37 °F (2.7778 °C)
      Alfa Aesar L17285
      37 °C SynQuest 14656, 2107-7-06
    • Experimental Freezing Point:

      -31 F (-35 °C)
      NIOSH KN7820000
    • Experimental Gravity:

      20 g/mL SynQuest 2107-7-06
      1.44 g/mL Alfa Aesar L17285
      1.4262 g/mL Matrix Scientific 008896
      1.426 g/mL SynQuest 2107-7-06
    • Experimental Refraction Index:

      1.3861 Matrix Scientific 008896
      1.386 SynQuest 14656, 2107-7-06
    • Experimental Solubility:

      Slight NIOSH KN7820000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a fruity odor. [inhalation anesthetic] NIOSH KN7820000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IHL-RAT LD50 123 g/m3/4h Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36-68 Alfa Aesar L17285
      23-26-36/37 Alfa Aesar L17285
      3 Alfa Aesar L17285
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L17285
      Flammable/Mutagenic/Harmful SynQuest 14656, 2107-7-06
      H226-H341-H319 Alfa Aesar L17285
      IRRITANT Matrix Scientific 008896
      P210-P280-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L17285
      R10,R36/37/38,R68 SynQuest 2107-7-06
      S23,S24/25,S26,S36/37/39,S38,S45 SynQuest 2107-7-06
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L17285
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KN7820000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KN7820000
    • Symptoms:

      Irritation eyes; central nervous system depression, analgesia, anesthesia, convulsions, respiratory depression; liver, kidney injury; in animals: reproductive, teratogenic effects NIOSH KN7820000
    • Target Organs:

      Eyes, central nervous system, liver, kidneys, reproductive system NIOSH KN7820000
    • Incompatibility:

      None reported NIOSH KN7820000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet or contaminated Change: No recommendation NIOSH KN7820000
    • Exposure Limits:

      NIOSH REL*: C 2 ppm (13.5 mg/m 3 ) [60-minute] [*Note: REL for exposure to waste anesthetic gas.] OSHA PEL : none NIOSH KN7820000
    • Drug Status:

      approved BIONET-Key Organics KS-5167
  • Gas Chromatography
    • Retention Index (Kovats):

      602 (estimated with error: 89) NIST Spectra mainlib_333743, replib_25048, replib_248779
    • Retention Index (Normal Alkane):

      706 (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: 76380; 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
      701 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76380; 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
      722 (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: 76380; 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
      1124 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 76380; 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: 1.4±0.1 g/cm3
Boiling Point: 105.0±0.0 °C at 760 mmHg
Vapour Pressure: 35.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 10.6±25.9 °C
Index of Refraction: 1.383
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.98
ACD/KOC (pH 5.5): 296.86
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.98
ACD/KOC (pH 7.4): 296.86
Polar Surface Area: 9 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 118.5±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) = 2.02
 Log Kow (Exper. database match) = 2.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 93.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -68.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 30.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35 deg C
 BP (exp database): 105 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 841.6
 log Kow used: 2.21 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.83e+004 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8899.8 mg/L
 Wat Sol (Exper. database match) = 28300.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.62E-004 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.70E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.789E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (exp database)
 Log Kaw used: -0.820 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.030
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0851
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2675 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2453 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2771
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0301
 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): 3.81E+003 Pa (28.6 mm Hg)
 Log Koa (Koawin est ): 3.030
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.87E-010 
 Octanol/air (Koa) model: 2.63E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.84E-008 
 Mackay model : 6.29E-008 
 Octanol/air (Koa) model: 2.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0322 E-12 cm3/molecule-sec
 Half-Life = 331.736 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.57E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.69
 Log Koc: 1.222 

 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 = 1.002 (BCF = 10.04)
 log Kow used: 2.21 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0037 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.514 hours
 Half-Life from Model Lake : 124.2 hours (5.176 days)

 Removal In Wastewater Treatment:
 Total removal: 60.06 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.35 percent
 Total to Air: 58.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 7.96e+003 1000 
 Water 40.2 900 1000 
 Soil 19.4 1.8e+003 1000 
 Sediment 0.204 8.1e+003 0 
 Persistence Time: 206 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New