Acetylmethadol C23H31NO2 structure

C23H31NO2 structure
Molecular Formula C23H31NO2
Average mass 353.498 Da
Density 1.0±0.1 g/cm3
Boiling Point 456.0±45.0 °C at 760 mmHg
Flash Point 130.0±19.6 °C
Molar Refractivity 106.9±0.3 cm3
Polarizability 42.4±0.5 10-24cm3
Surface Tension 36.9±3.0 dyne/cm
Molar Volume 346.2±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2464 (estimated with error: 89) NIST Spectra mainlib_335059, mainlib_247674, replib_58788, replib_137013
    • Retention Index (Normal Alkane):

      2187 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 17199585; 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
      2191.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 17199585; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) 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: 456.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 130.0±19.6 °C
Index of Refraction: 1.530
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.27
ACD/KOC (pH 5.5): 13.48
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 49.42
ACD/KOC (pH 7.4): 156.12
Polar Surface Area: 30 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 346.2±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) = 5.17
 Log Kow (Exper. database match) = 4.27
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 410.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 142.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.05E-007 (Modified Grain method)
 Subcooled liquid VP: 4.7E-006 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): 13.56
 log Kow used: 4.27 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.38402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.27 (exp database)
 Log Kaw used: -6.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.167
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6204
 Biowin2 (Non-Linear Model) : 0.8482
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1353 (months )
 Biowin4 (Primary Survey Model) : 3.1350 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0687
 Biowin6 (MITI Non-Linear Model): 0.0237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5967
 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): 0.000627 Pa (4.7E-006 mm Hg)
 Log Koa (Koawin est ): 11.167
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00479 
 Octanol/air (Koa) model: 0.0361 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.147 
 Mackay model : 0.277 
 Octanol/air (Koa) model: 0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.9474 E-12 cm3/molecule-sec
 Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.200 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.483E+005
 Log Koc: 5.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
 Kb Half-Life at pH 8: 7.829 years 
 Kb Half-Life at pH 7: 78.287 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.588 (BCF = 387.2)
 log Kow used: 4.27 (expkow database)

 Volatilization from Water:
 Henry LC: 3.1E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.551E+005 hours (1.48E+004 days)
 Half-Life from Model Lake : 3.874E+006 hours (1.614E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 43.65 percent
 Total biodegradation: 0.43 percent
 Total sludge adsorption: 43.22 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 0.0133 2.4 1000 
 Water 9.07 1.44e+003 1000 
 Soil 85.7 2.88e+003 1000 
 Sediment 5.21 1.3e+004 0 
 Persistence Time: 2.6e+003 hr




 

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