Try beta.chemspider
- 4 of 5 defined stereocentres
(5alpha,6alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipropanoate
CCC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN(C(C2)[C@@H]5C=C[C@@H]4OC(=O)CC)C
InChI=1S/C23H27NO5/c1-4-18(25)27-16-8-6-13-12-15-14-7-9-17(28-19(26)5-2)22-23(14,10-11-24(15)3)20(13)21(16)29-22/h6-9,14-15,17,22H,4-5,10-12H2,1-3H3/t14-,15?,17-,22-,23-/m0/s1
MTPLCRHXXMCRGG-SQEFCJGSSA-N
CSID:145387, http://www.chemspider.com/Chemical-Structure.145387.html (accessed 14:56, Jun 14, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.56 (Adapted Stein & Brown method) Melting Pt (deg C): 175.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 5.65E-007 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): 136.6 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.973E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -10.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7041 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0013 (months ) Biowin4 (Primary Survey Model) : 3.2993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5575 Biowin6 (MITI Non-Linear Model): 0.1063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7799 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): 7.53E-005 Pa (5.65E-007 mm Hg) Log Koa (Koawin est ): 12.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 2.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.59 Mackay model : 0.761 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.4161 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.681E+004 Log Koc: 4.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.690E-001 L/mol-sec Kb Half-Life at pH 8: 14.097 days Kb Half-Life at pH 7: 140.973 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.441 (BCF = 27.59) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.595E+008 hours (2.748E+007 days) Half-Life from Model Lake : 7.194E+009 hours (2.998E+008 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 2.71e-005 0.615 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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