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- 3 of 3 defined stereocentres
(13alpha)-17-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one
O=C4CC[C@@]3(OC)[C@@H]2N(CC[C@@]3(c1c(cccc1OC)C2)C4)CC5CC5
InChI=1S/C22H29NO3/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15/h3-5,15,19H,6-14H2,1-2H3/t19-,21+,22+/m0/s1
INUCRGMCKDQKNA-KSEOMHKRSA-N
CSID:5292279, http://www.chemspider.com/Chemical-Structure.5292279.html (accessed 16:44, May 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.33 (Adapted Stein & Brown method) Melting Pt (deg C): 184.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 8.53E-007 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): 518.8 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.650E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -10.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1488 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7166 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2016 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6808 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): 0.000114 Pa (8.53E-007 mm Hg) Log Koa (Koawin est ): 13.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0264 Octanol/air (Koa) model: 2.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.488 Mackay model : 0.678 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.9642 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6492 Log Koc: 3.812 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 = 1.150 (BCF = 14.13) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 5.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.996E+009 hours (8.317E+007 days) Half-Life from Model Lake : 2.178E+010 hours (9.073E+008 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 4e-006 1.04 1000 Water 14 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.32e+003 hr
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