- 6 of 7 defined stereocentres
(2R)-2-[(5alpha,18R)-3,6-Dimethoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-2-heptanol
CCCCC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3Cc6c5c(c(cc6)OC)O4)C)OC)O
InChI=1S/C28H39NO4/c1-6-7-8-11-25(2,30)20-17-26-12-13-28(20,32-5)24-27(26)14-15-29(3)21(26)16-18-9-10-19(31-4)23(33-24)22(18)27/h9-10,12-13,20-21,24,30H,6-8,11,14-17H2,1-5H3/t20-,21-,24-,25-,26?,27+,28+/m1/s1
NKJUBZPPDRXNOS-CBDDFBHXSA-N
CSID:176989, http://www.chemspider.com/Chemical-Structure.176989.html (accessed 10:00, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.46 (Adapted Stein & Brown method) Melting Pt (deg C): 215.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 1.841 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097694 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 : 5.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.891E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -12.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3298 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1920 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6365 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2095 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7899 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 17.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 4.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.2345 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.997 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 3.865E+004 Log Koc: 4.587 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 = 2.810 (BCF = 646.1) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.489E+011 hours (1.037E+010 days) Half-Life from Model Lake : 2.715E+012 hours (1.131E+011 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 7.72e-005 0.862 1000 Water 3.53 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.21 3.89e+004 0 Persistence Time: 8.6e+003 hr
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