Methohexital C14H18N2O3 structure

C14H18N2O3 structure
Molecular Formula C14H18N2O3
Average mass 262.304 Da
Density 1.1±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 69.8±0.3 cm3
Polarizability 27.7±0.5 10-24cm3
Surface Tension 39.9±3.0 dyne/cm
Molar Volume 235.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2149 (estimated with error: 89) NIST Spectra mainlib_352142, replib_281588, replib_335183, replib_247803
    • Retention Index (Normal Alkane):

      1766 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 151837; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1770 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 151837; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.505
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.64
ACD/KOC (pH 5.5): 374.04
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 20.22
ACD/KOC (pH 7.4): 273.53
Polar Surface Area: 66 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 235.6±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) = 2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 545.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 233.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method)
 Subcooled liquid VP: 1.92E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 200.4
 log Kow used: 2.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 70.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.860E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.35 (KowWin est)
 Log Kaw used: -11.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4387
 Biowin2 (Non-Linear Model) : 0.0802
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4074 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3158 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0673
 Biowin6 (MITI Non-Linear Model): 0.0231
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0713
 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): 2.56E-007 Pa (1.92E-009 mm Hg)
 Log Koa (Koawin est ): 13.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 11.7 
 Octanol/air (Koa) model: 8.85 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 68.3348 E-12 cm3/molecule-sec
 Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.878 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.203000 E-17 cm3/molecule-sec
 Half-Life = 0.953 Days (at 7E11 mol/cm3)
 Half-Life = 22.863 Hrs
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 493.5
 Log Koc: 2.693 

 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 = 1.106 (BCF = 12.77)
 log Kow used: 2.35 (estimated)

 Volatilization from Water:
 Henry LC: 1.52E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.238E+009 hours (2.599E+008 days)
 Half-Life from Model Lake : 6.806E+010 hours (2.836E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 2.73 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.64 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000931 3.23 1000 
 Water 17.7 900 1000 
 Soil 82.2 1.8e+003 1000 
 Sediment 0.112 8.1e+003 0 
 Persistence Time: 1.58e+003 hr




 

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