- 5 of 5 defined stereocentres
(5alpha,6alpha)-17-(Cyclopropylmethyl)-7,8-didehydro-4,5-epoxymorphinan-3,6-diol
c1cc(c2c3c1C[C@@H]4[C@H]5[C@]3(CCN4CC6CC6)[C@@H](O2)[C@H](C=C5)O)O
InChI=1S/C20H23NO3/c22-15-5-3-12-9-14-13-4-6-16(23)19-20(13,17(12)18(15)24-19)7-8-21(14)10-11-1-2-11/h3-6,11,13-14,16,19,22-23H,1-2,7-10H2/t13-,14+,16-,19-,20-/m0/s1
QZYZSIRGEVMEPZ-BKRJIHRRSA-N
CSID:4677882, http://www.chemspider.com/Chemical-Structure.4677882.html (accessed 15:27, Mar 28, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.68 (Adapted Stein & Brown method) Melting Pt (deg C): 190.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-011 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 1726 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 391.22 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 : 1.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.128E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -14.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6646 Biowin2 (Non-Linear Model) : 0.3304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0965 (months ) Biowin4 (Primary Survey Model) : 3.1145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3111 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8980 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): 6.29E-007 Pa (4.72E-009 mm Hg) Log Koa (Koawin est ): 16.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77 Octanol/air (Koa) model: 4.39E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.1579 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.090 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.994E+004 Log Koc: 4.300 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 = 0.842 (BCF = 6.954) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.709E+012 hours (3.212E+011 days) Half-Life from Model Lake : 8.41E+013 hours (3.504E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 2.37e-007 0.557 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.9e+003 hr
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