Try beta.chemspider
- 4 of 5 defined stereocentres
(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-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)C3CN4CCN(CC4)c5cccc(c5)C(F)(F)F)C
InChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
VLZRPLWEPPNQPC-HZZSDGONSA-N
CSID:17465767, http://www.chemspider.com/Chemical-Structure.17465767.html (accessed 23:01, Jun 15, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.80 (Adapted Stein & Brown method) Melting Pt (deg C): 218.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 0.4887 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034155 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 : 1.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -7.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4134 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0825 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4055 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0733 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8667 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 12.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 0.649 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3372 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 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): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.703E+006 Log Koc: 6.231 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 = 3.279 (BCF = 1900) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 1.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.191E+005 hours (3.83E+004 days) Half-Life from Model Lake : 1.003E+007 hours (4.178E+005 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00736 1.05 1000 Water 3.76 4.32e+003 1000 Soil 69.8 8.64e+003 1000 Sediment 26.4 3.89e+004 0 Persistence Time: 6.29e+003 hr
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