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- Double-bond stereo
(3Z,7Z)-3,7-Dimethyl-1-[(4-methylphenyl)sulfonyl]-2,5,6,9-tetrahydro-1H-azonine
O=S(=O)(c1ccc(cc1)C)N2C/C=C(\CC/C=C(\C2)C)C
InChI=1S/C17H23NO2S/c1-14-5-4-6-16(3)13-18(12-11-14)21(19,20)17-9-7-15(2)8-10-17/h6-11H,4-5,12-13H2,1-3H3/b14-11-,16-6-
JOHLNYKBQJKNNQ-RJVMOYLWSA-N
CSID:8533210, http://www.chemspider.com/Chemical-Structure.8533210.html (accessed 03:33, Jun 1, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.67 (Adapted Stein & Brown method) Melting Pt (deg C): 165.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-008 (Modified Grain method) Subcooled liquid VP: 2.32E-006 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): 0.5099 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.479E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -3.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6568 Biowin2 (Non-Linear Model) : 0.3205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4493 (weeks-months) Biowin4 (Primary Survey Model) : 3.3385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0301 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7037 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 8.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 7.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.00571 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.8780 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.429E+004 Log Koc: 4.735 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 = 3.222 (BCF = 1667) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 1.03E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 101.1 hours (4.214 days) Half-Life from Model Lake : 1250 hours (52.07 days) Removal In Wastewater Treatment: Total removal: 80.39 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.61 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00884 0.258 1000 Water 10.7 900 1000 Soil 59.7 1.8e+003 1000 Sediment 29.6 8.1e+003 0 Persistence Time: 1.45e+003 hr
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