Try beta.chemspider
- 6 of 6 defined stereocentres
(5alpha,6alpha,10alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6,10-triol
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1[C@H]5O)O)O
InChI=1S/C17H19NO4/c1-18-7-6-17-9-3-5-11(20)16(17)22-15-10(19)4-2-8(12(15)17)14(21)13(9)18/h2-5,9,11,13-14,16,19-21H,6-7H2,1H3/t9-,11-,13-,14-,16-,17-/m0/s1
ISVKWTNAIRJURI-NGQSNTBFSA-N
CSID:4589139, http://www.chemspider.com/Chemical-Structure.4589139.html (accessed 15:21, Apr 26, 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) = -0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.24 (Adapted Stein & Brown method) Melting Pt (deg C): 190.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method) Subcooled liquid VP: 1.78E-009 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): 2.785e+005 log Kow used: -0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.627E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.42 (KowWin est) Log Kaw used: -15.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7801 Biowin2 (Non-Linear Model) : 0.5439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3472 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4889 Biowin6 (MITI Non-Linear Model): 0.0944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5154 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): 2.37E-007 Pa (1.78E-009 mm Hg) Log Koa (Koawin est ): 15.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 469 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.0037 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.417 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 151.5 Log Koc: 2.181 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: -0.42 (estimated) Volatilization from Water: Henry LC: 4.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.087E+014 hours (8.696E+012 days) Half-Life from Model Lake : 2.277E+015 hours (9.486E+013 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 4.33e-008 0.561 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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