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17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol
CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
BQJCRHHNABKAKU-UHFFFAOYSA-N
Date of deprecation: 14:18, Nov 8, 2016 Reason for deprecation: Deprecate record: no defined stereochemistry
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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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.72 Log Kow (Exper. database match) = 0.89 Exper. Ref: Avdeef,A et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.90 (Adapted Stein & Brown method) Melting Pt (deg C): 173.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) MP (exp database): 254 deg C Subcooled liquid VP: 5.88E-008 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): 2.642e+004 log Kow used: 0.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 149 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 6.45e+004 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol (Exper. database match) = 200 mg/L ( deg C) Exper. Ref: MERCK INDEX (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8735.8 mg/L Wat Sol (Exper. database match) = 149.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 64500.00 Exper. Ref: MERCK INDEX (1996) Wat Sol (Exper. database match) = 200.00 Exper. Ref: MERCK INDEX (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.672E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (exp database) Log Kaw used: -14.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6836 Biowin2 (Non-Linear Model) : 0.4657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1851 (months ) Biowin4 (Primary Survey Model) : 3.1723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.0395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8030 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): 7.84E-006 Pa (5.88E-008 mm Hg) Log Koa (Koawin est ): 15.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.383 Octanol/air (Koa) model: 351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.6100 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.104 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2968 Log Koc: 3.473 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 = 0.500 (BCF = 3.162) log Kow used: 0.89 (expkow database) Volatilization from Water: Henry LC: 1.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.436E+012 hours (3.098E+011 days) Half-Life from Model Lake : 8.112E+013 hours (3.38E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.34e-007 0.569 1000 Water 44.5 1.44e+003 1000 Soil 55.4 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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