Try beta.chemspider
- 2 of 2 defined stereocentres
(4aS,8aR)-1-[(2-Nitrophenyl)sulfonyl]decahydroquinoline
c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N2CCC[C@H]3[C@H]2CCCC3
InChI=1S/C15H20N2O4S/c18-17(19)14-9-3-4-10-15(14)22(20,21)16-11-5-7-12-6-1-2-8-13(12)16/h3-4,9-10,12-13H,1-2,5-8,11H2/t12-,13+/m0/s1
ZQWRPVSMOXIPJB-QWHCGFSZSA-N
CSID:1099333, http://www.chemspider.com/Chemical-Structure.1099333.html (accessed 14:48, May 21, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.58 (Adapted Stein & Brown method) Melting Pt (deg C): 189.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-009 (Modified Grain method) Subcooled liquid VP: 4.75E-007 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): 3.094 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2881 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3127 (weeks-months) Biowin4 (Primary Survey Model) : 3.2713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2447 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5209 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): 6.33E-005 Pa (4.75E-007 mm Hg) Log Koa (Koawin est ): 9.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0474 Octanol/air (Koa) model: 0.00207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.631 Mackay model : 0.791 Octanol/air (Koa) model: 0.142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1202 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5451 Log Koc: 3.736 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 = 2.063 (BCF = 115.7) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.332E+004 hours (3888 days) Half-Life from Model Lake : 1.018E+006 hours (4.243E+004 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.106 5.12 1000 Water 14.7 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.31 8.1e+003 0 Persistence Time: 1.35e+003 hr
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