Try beta.chemspider
- 4 of 4 defined stereocentres
(3aR,7aS)-2-{(2R)-1-[(2R)-2-Methyl-1-piperidinyl]-1-oxo-3-phenyl-2-propanyl}hexahydro-1H-isoindole-1,3(2H)-dione
C[C@@H]1CCCCN1C(=O)[C@@H](Cc2ccccc2)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3/t16-,18-,19+,20-/m1/s1
UGWSTAVZBJNYSZ-RSPOEFSDSA-N
CSID:10067676, http://www.chemspider.com/Chemical-Structure.10067676.html (accessed 20:36, Apr 26, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.94 (Adapted Stein & Brown method) Melting Pt (deg C): 254.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 1.479 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -11.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9584 Biowin2 (Non-Linear Model) : 0.9337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2468 (months ) Biowin4 (Primary Survey Model) : 3.4377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1689 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1997 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 15.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 377 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 = 85.4461 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.025E+005 Log Koc: 5.847 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 = 2.387 (BCF = 244) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.025E+009 hours (2.927E+008 days) Half-Life from Model Lake : 7.664E+010 hours (3.193E+009 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.00725 3 1000 Water 8.91 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 2.74 1.3e+004 0 Persistence Time: 2.75e+003 hr
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