- 4 of 6 defined stereocentres
(5alpha,18S)-18-[Bis(2-chloroethyl)amino]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
CN1CC[C@]23c4c5ccc(c4O[C@H]2C6(C=CC3([C@H]1C5)C[C@@H]6N(CCCl)CCCl)OC)O
InChI=1S/C24H30Cl2N2O3/c1-27-10-7-23-19-15-3-4-16(29)20(19)31-21(23)24(30-2)6-5-22(23,17(27)13-15)14-18(24)28(11-8-25)12-9-26/h3-6,17-18,21,29H,7-14H2,1-2H3/t17-,18+,21-,22?,23+,24?/m1/s1
YKAIJSHGJPXTDY-CBDGTLMLSA-N
CSID:170324, http://www.chemspider.com/Chemical-Structure.170324.html (accessed 09:54, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.32 (Adapted Stein & Brown method) Melting Pt (deg C): 233.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-014 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 10.68 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.655 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 : 2.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.649E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -13.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8210 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0487 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1336 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4384 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): 1.08E-009 Pa (8.08E-012 mm Hg) Log Koa (Koawin est ): 16.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E+003 Octanol/air (Koa) model: 5.2E+003 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 = 653.4786 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.249969 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.218 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 : 377.5 Log Koc: 2.577 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 = 1.146 (BCF = 13.98) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.356E+012 hours (1.815E+011 days) Half-Life from Model Lake : 4.751E+013 hours (1.98E+012 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00014 0.0712 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.01e+003 hr
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