Try beta.chemspider
- 4 of 5 defined stereocentres
(5alpha,6alpha)-3-(Benzyloxy)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol
O[C@H]2\C=C/C6[C@@H]5N(CC[C@@]61c4c(O[C@H]12)c(OCc3ccccc3)ccc4C5)C
InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17?,18-,19+,23+,24+/m1/s1
RDJGWRFTDZZXSM-VNEOAXRYSA-N
CSID:9947942, http://www.chemspider.com/Chemical-Structure.9947942.html (accessed 19:41, May 21, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.87 (Adapted Stein & Brown method) Melting Pt (deg C): 207.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-011 (Modified Grain method) MP (exp database): 132 deg C Subcooled liquid VP: 3.8E-010 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): 124.9 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 400 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69886 mg/L Wat Sol (Exper. database match) = 400.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -12.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7849 Biowin2 (Non-Linear Model) : 0.8483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8934 (months ) Biowin4 (Primary Survey Model) : 3.0846 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1776 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9720 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): 5.07E-008 Pa (3.8E-010 mm Hg) Log Koa (Koawin est ): 15.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.2 Octanol/air (Koa) model: 938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0838 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs 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 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.248E+004 Log Koc: 4.720 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 = 1.598 (BCF = 39.63) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 6.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.854E+011 hours (7.724E+009 days) Half-Life from Model Lake : 2.022E+012 hours (8.426E+010 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 1.36e-005 0.584 1000 Water 10.8 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.258 1.3e+004 0 Persistence Time: 2.67e+003 hr
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