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2-{3-[1-(Phenylsulfonyl)cyclobutyl]propyl}-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
O=S(=O)(c1ccccc1)C2(CCC2)CCCN5CC4c3c(cccc3)CCC4C5
InChI=1S/C25H31NO2S/c27-29(28,22-9-2-1-3-10-22)25(14-6-15-25)16-7-17-26-18-21-13-12-20-8-4-5-11-23(20)24(21)19-26/h1-5,8-11,21,24H,6-7,12-19H2
DSZCMSVXPPWEPK-UHFFFAOYSA-N
CSID:9467746, http://www.chemspider.com/Chemical-Structure.9467746.html (accessed 06:55, May 29, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.19 (Adapted Stein & Brown method) Melting Pt (deg C): 221.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-011 (Modified Grain method) Subcooled liquid VP: 8.95E-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): 0.8358 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.559E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -8.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6994 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6832 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2360 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0195 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): 1.19E-006 Pa (8.95E-009 mm Hg) Log Koa (Koawin est ): 13.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51 Octanol/air (Koa) model: 18.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3707 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.195 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.6E+006 Log Koc: 6.748 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 = 3.369 (BCF = 2337) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 6.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.959E+007 hours (8.161E+005 days) Half-Life from Model Lake : 2.137E+008 hours (8.902E+006 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00658 2.39 1000 Water 2.82 4.32e+003 1000 Soil 72.2 8.64e+003 1000 Sediment 25 3.89e+004 0 Persistence Time: 8.35e+003 hr
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