Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6alpha)-7,8-Didehydro-4,5-epoxymorphinan-3,6-diol
c1cc(c2c3c1C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)O
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1
ONBWJWYUHXVEJS-ZTYRTETDSA-N
CSID:4575435, http://www.chemspider.com/Chemical-Structure.4575435.html (accessed 12:29, Apr 24, 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) = 0.50 Log Kow (Exper. database match) = -0.17 Exper. Ref: Avdeef,A et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.05 (Adapted Stein & Brown method) Melting Pt (deg C): 176.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-011 (Modified Grain method) MP (exp database): 273 deg C Subcooled liquid VP: 4.14E-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): 2.555e+005 log Kow used: -0.17 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25826 mg/L 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 : 6.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (exp database) Log Kaw used: -14.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0494 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4953 (weeks-months) Biowin4 (Primary Survey Model) : 3.5239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4888 Biowin6 (MITI Non-Linear Model): 0.0954 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5287 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 14.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 66.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.3452 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.580 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): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2390 Log Koc: 3.378 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: -0.17 (expkow database) Volatilization from Water: Henry LC: 6.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+013 hours (6.62E+011 days) Half-Life from Model Lake : 1.733E+014 hours (7.222E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.17e-007 0.574 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 979 hr
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