Try beta.chemspider
- 5 of 5 defined stereocentres
(5alpha,6alpha)-17-(Cyclopropylmethyl)-6-iodo-4,5-epoxymorphinan-3,14-diol
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)[C@H](CC5)I)O)O
InChI=1S/C20H24INO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15+,18-,19-,20+/m0/s1
XEXVJJBUTPOPFH-LRLHPVAZSA-N
CSID:4677879, http://www.chemspider.com/Chemical-Structure.4677879.html (accessed 14:35, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.94 (Adapted Stein & Brown method) Melting Pt (deg C): 215.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-013 (Modified Grain method) Subcooled liquid VP: 3.62E-011 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): 4.648 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.866 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 : 9.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.299E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -10.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2300 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6696 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7185 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1738 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8351 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): 4.83E-009 Pa (3.62E-011 mm Hg) Log Koa (Koawin est ): 13.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 622 Octanol/air (Koa) model: 5.19 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 = 555.6207 E-12 cm3/molecule-sec Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.860 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.074982 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.221 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 : 67.23 Log Koc: 1.828 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 = 1.541 (BCF = 34.72) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 9.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.325E+009 hours (5.52E+007 days) Half-Life from Model Lake : 1.445E+010 hours (6.021E+008 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00102 0.0732 1000 Water 10.7 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.241 3.89e+004 0 Persistence Time: 3.42e+003 hr
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