- 4 of 6 defined stereocentres
(5beta,9alpha,18R)-17-Allyl-18-[bis(2-chloroethyl)amino]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
COC12C=CC3(C[C@H]1N(CCCl)CCCl)[C@@H]4Cc5ccc(c6c5[C@]3([C@@H]2O6)CCN4CC=C)O
InChI=1S/C26H32Cl2N2O3/c1-3-11-29-12-8-25-21-17-4-5-18(31)22(21)33-23(25)26(32-2)7-6-24(25,19(29)15-17)16-20(26)30(13-9-27)14-10-28/h3-7,19-20,23,31H,1,8-16H2,2H3/t19-,20+,23-,24?,25-,26?/m0/s1
PGBSGMLHYQNYFB-AEKDGHRRSA-N
CSID:115053, http://www.chemspider.com/Chemical-Structure.115053.html (accessed 10:10, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.66 (Adapted Stein & Brown method) Melting Pt (deg C): 243.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-015 (Modified Grain method) Subcooled liquid VP: 1.63E-012 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): 1.382 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7322 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 : 3.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.257E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -13.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2075 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7634 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0111 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1435 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5534 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): 2.17E-010 Pa (1.63E-012 mm Hg) Log Koa (Koawin est ): 17.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+004 Octanol/air (Koa) model: 2.74E+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 = 687.2000 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.207 Min Ozone Reaction: OVERALL Ozone Rate Constant = 317.449982 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.198 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 : 1345 Log Koc: 3.129 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 = 1.797 (BCF = 62.64) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.407E+012 hours (1.419E+011 days) Half-Life from Model Lake : 3.716E+013 hours (1.548E+012 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.000371 0.0703 1000 Water 6.86 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.364 3.89e+004 0 Persistence Time: 5.24e+003 hr
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