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ChemSpider 2D Image | methoxyflurane | C3H4Cl2F2O

methoxyflurane

  • Molecular FormulaC3H4Cl2F2O
  • Average mass164.966 Da
  • Monoisotopic mass163.960724 Da
  • ChemSpider ID3973

More details:



Featured data source



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

(2,2-Dichloro-1,1-difluoroethyl) methyl ether
1,1-difluoro-2,2-dichloro-1-methoxyethane
1,1-Difluoro-2,2-dichloroethyl Methyl Ether
2,2-Dichlor-1,1-difluor-1-methoxyethan [German] [ACD/IUPAC Name]
2,2-Dichloro-1, 1-difluoro-1-methoxyethane
2,2-Dichloro-1,1-difluoro-1-methoxyethane [ACD/IUPAC Name]
2,2-Dichloro-1,1-difluoro-1-méthoxyéthane [French] [ACD/IUPAC Name]
2,2-DICHLORO-1,1-DIFLUOROETHYL METHYL ETHER
200-956-0 [EINECS]
76-38-0 [RN]
More...

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

1048 [DBID]
30905R8O7B [DBID]
DA 759 [DBID]
BRN 1737766 [DBID]
C07517 [DBID]
CCRIS 5840 [DBID]
D00544 [DBID]
HSDB 7201 [DBID]
MFCD00040144 [DBID]
MSC-110432 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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      colourless liquid OU Chemical Safety Data (No longer updated) More details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

      IHL-RAT LD50 123 g/m3/4h OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Organochloride; Organofluoride; Ether; Drug; Anesthetic, Inhalation; Metabolite; Lachrymator; Synthetic Compound Toxin, Toxin-Target Database T3D2962
    • 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
      N02BG09 Wikidata Q411594
      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. OU Chemical Safety Data (No longer updated) More details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
    • Chemical Class:

      An ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. ChEBI CHEBI:6843, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6843
  • 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




                    

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