normethadone C20H25NO structure

C20H25NO structure
Molecular Formula C20H25NO
Average mass 295.419 Da
Density 1.0±0.1 g/cm3
Boiling Point 414.8±45.0 °C at 760 mmHg
Flash Point 123.6±19.8 °C
Molar Refractivity 91.3±0.3 cm3
Polarizability 36.2±0.5 10-24cm3
Surface Tension 38.1±3.0 dyne/cm
Molar Volume 289.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2263 (estimated with error: 89) NIST Spectra mainlib_248479, replib_119227, replib_246741, replib_379597
    • Retention Index (Normal Alkane):

      2092.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 467856; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      2095 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 467856; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2091 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 467856; 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
      2075 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 467856; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
    • Retention Index (Linear):

      2090 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; 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: 467856; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 414.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 123.6±19.8 °C
Index of Refraction: 1.543
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 14.68
ACD/KOC (pH 7.4): 85.37
Polar Surface Area: 20 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 289.6±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) = 3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 385.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 134.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 165.5 @ 3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 83.59
 log Kow used: 3.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.75E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.75 (KowWin est)
 Log Kaw used: -7.814 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.564
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4807
 Biowin2 (Non-Linear Model) : 0.1205
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1009 (months )
 Biowin4 (Primary Survey Model) : 2.9676 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1654
 Biowin6 (MITI Non-Linear Model): 0.0447
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6436
 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): 0.00244 Pa (1.83E-005 mm Hg)
 Log Koa (Koawin est ): 11.564
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00123 
 Octanol/air (Koa) model: 0.0899 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0425 
 Mackay model : 0.0896 
 Octanol/air (Koa) model: 0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.5164 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.373 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.402E+004
 Log Koc: 4.644 

 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 = 2.187 (BCF = 153.7)
 log Kow used: 3.75 (estimated)

 Volatilization from Water:
 Henry LC: 3.75E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.684E+006 hours (1.118E+005 days)
 Half-Life from Model Lake : 2.928E+007 hours (1.22E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 20.08 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.84 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 0.00174 2.75 1000 
 Water 8.93 1.44e+003 1000 
 Soil 89.6 2.88e+003 1000 
 Sediment 1.44 1.3e+004 0 
 Persistence Time: 2.83e+003 hr




 

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