Try beta.chemspider
- Double-bond stereo
- 2 of 4 defined stereocentres
(5Z)-6-[(2S,3S)-3-({[(4-Chloro-2-methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.2]oct-2-yl]-5-hexenoic acid
Clc1ccc(c(c1)C)S(=O)(=O)NC[C@@H]3[C@H](\C=C/CCCC(=O)O)C2CCC3CC2
InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20+/m1/s1
VVEXPDRCGCQELD-NHIVGFGBSA-N
CSID:8335937, http://www.chemspider.com/Chemical-Structure.8335937.html (accessed 04:34, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.50 (Adapted Stein & Brown method) Melting Pt (deg C): 244.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-012 (Modified Grain method) Subcooled liquid VP: 4.86E-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): 0.01006 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.162E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -8.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4830 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3100 (weeks-months) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0047 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4028 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): 6.48E-008 Pa (4.86E-010 mm Hg) Log Koa (Koawin est ): 15.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.3 Octanol/air (Koa) model: 610 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3465 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.9465 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.405 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.488E+005 Log Koc: 5.173 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 = 1.750 (BCF = 56.23) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 3.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.207E+007 hours (1.336E+006 days) Half-Life from Model Lake : 3.498E+008 hours (1.458E+007 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.0178 1.21 1000 Water 2.49 900 1000 Soil 31.4 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 2.95e+003 hr
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