Try beta.chemspider
- 5 of 5 defined stereocentres
S-[(5alpha,6beta)-17-(Cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl] ethanethioate
CC(=O)S[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O
InChI=1S/C22H25NO3S/c1-12(24)27-18-7-5-15-16-10-14-4-6-17(25)20-19(14)22(15,21(18)26-20)8-9-23(16)11-13-2-3-13/h4-7,13,15-16,18,21,25H,2-3,8-11H2,1H3/t15-,16+,18+,21-,22-/m0/s1
AENIFEKJJPCKIV-OPRKNOPESA-N
CSID:4677959, http://www.chemspider.com/Chemical-Structure.4677959.html (accessed 07:49, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.86 (Adapted Stein & Brown method) Melting Pt (deg C): 214.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 32.97 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.928E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -10.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0129 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0360 (months ) Biowin4 (Primary Survey Model) : 2.9727 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0480 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4480 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): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 13.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 6.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 568.6597 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.543 Min Ozone Reaction: OVERALL Ozone Rate Constant = 336.074982 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.910 Min 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 : 496 Log Koc: 2.696 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 = 1.166 (BCF = 14.66) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 2.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.461E+009 hours (1.859E+008 days) Half-Life from Model Lake : 4.867E+010 hours (2.028E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.00216 0.0693 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.154 1.3e+004 0 Persistence Time: 1.4e+003 hr
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