Try beta.chemspider
- 4 of 5 defined stereocentres
(3aR,4aS,8aR,9aR)-3-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3CN4CCN(CC4)c5ccc(c(c5)Cl)Cl
InChI=1S/C25H32Cl2N2O2/c1-16-4-3-7-25(2)14-23-18(13-20(16)25)19(24(30)31-23)15-28-8-10-29(11-9-28)17-5-6-21(26)22(27)12-17/h5-6,12,18-20,23H,1,3-4,7-11,13-15H2,2H3/t18-,19?,20+,23-,25-/m1/s1
PQXKKJUUOLVXHQ-QBIHTWPYSA-N
CSID:17465909, http://www.chemspider.com/Chemical-Structure.17465909.html (accessed 13:20, Jun 13, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.36 (Adapted Stein & Brown method) Melting Pt (deg C): 232.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-011 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 0.2177 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057068 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 : 7.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.501E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -8.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2582 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1803 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3479 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0984 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6898 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): 2.88E-007 Pa (2.16E-009 mm Hg) Log Koa (Koawin est ): 14.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 30.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.7226 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.392E+005 Log Koc: 5.806 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 = 3.590 (BCF = 3892) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 7.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.717E+007 hours (7.155E+005 days) Half-Life from Model Lake : 1.873E+008 hours (7.805E+006 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00604 1.13 1000 Water 2.47 4.32e+003 1000 Soil 58.7 8.64e+003 1000 Sediment 38.8 3.89e+004 0 Persistence Time: 7.8e+003 hr
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