Try beta.chemspider
- 4 of 5 defined stereocentres
(3aR,5S,8aR,9aR)-3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3CNCCc4ccc(c(c4)OC)OC)C
InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3/t16-,18+,19?,23+,25+/m0/s1
OGMOAZOYJFBAAJ-OYEGVEMZSA-N
CSID:17463366, http://www.chemspider.com/Chemical-Structure.17463366.html (accessed 16:17, May 11, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.52 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-011 (Modified Grain method) Subcooled liquid VP: 8.77E-009 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): 12.06 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050766 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 : 3.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.118E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -8.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0132 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.4556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5212 Biowin6 (MITI Non-Linear Model): 0.0706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1369 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): 1.17E-006 Pa (8.77E-009 mm Hg) Log Koa (Koawin est ): 12.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.1363 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.894E+005 Log Koc: 5.461 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 = 2.301 (BCF = 200) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 3.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.007E+007 hours (1.253E+006 days) Half-Life from Model Lake : 3.28E+008 hours (1.367E+007 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0126 0.847 1000 Water 11.2 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 2.63 1.3e+004 0 Persistence Time: 2.09e+003 hr
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