- 5 of 6 defined stereocentres
(5alpha,18R)-18-{[Bis(2-chloroethyl)amino]methyl}-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@@]6(C=CC3([C@H]1C5)C[C@@H]6CN(CCCl)CCCl)OC)O
InChI=1S/C25H32Cl2N2O3/c1-28-10-7-24-20-16-3-4-18(30)21(20)32-22(24)25(31-2)6-5-23(24,19(28)13-16)14-17(25)15-29(11-8-26)12-9-27/h3-6,17,19,22,30H,7-15H2,1-2H3/t17-,19-,22-,23?,24+,25+/m1/s1
FTKOCAZZFUDHDQ-OXLBYMFNSA-N
CSID:170394, http://www.chemspider.com/Chemical-Structure.170394.html (accessed 03:10, Apr 20, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.92 (Adapted Stein & Brown method) Melting Pt (deg C): 238.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-014 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 3.311 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8712 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 : 3.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.296E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -13.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2018 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7900 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0284 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1259 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4124 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): 4.71E-010 Pa (3.53E-012 mm Hg) Log Koa (Koawin est ): 16.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37E+003 Octanol/air (Koa) model: 1.21E+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 = 596.7644 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.905 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 : 3401 Log Koc: 3.532 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 = 1.524 (BCF = 33.4) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 3.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.33E+012 hours (1.387E+011 days) Half-Life from Model Lake : 3.633E+013 hours (1.514E+012 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.000257 0.0723 1000 Water 8.47 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 0.181 3.89e+004 0 Persistence Time: 5.1e+003 hr
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