Try beta.chemspider
- Double-bond stereo
4-[(3Z,6Z,9Z,12Z)-3,6,9,12-Pentadecatetraen-1-ylsulfanyl]butanoic acid
CC/C=C\C/C=C\C/C=C\C/C=C\CCSCCCC(=O)O
InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,13-12-
JUGSAWFPXQSLMJ-LTKCOYKYSA-N
CSID:8194630, http://www.chemspider.com/Chemical-Structure.8194630.html (accessed 08:54, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.20 (Adapted Stein & Brown method) Melting Pt (deg C): 164.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-008 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 0.01689 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.058616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-007 atm-m3/mole Group Method: 1.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.487E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -4.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7751 Biowin2 (Non-Linear Model) : 0.7142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1494 (weeks ) Biowin4 (Primary Survey Model) : 4.0371 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4285 Biowin6 (MITI Non-Linear Model): 0.1769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2713 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): 0.000108 Pa (8.12E-007 mm Hg) Log Koa (Koawin est ): 12.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0277 Octanol/air (Koa) model: 0.274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.5 Mackay model : 0.689 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0684 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 283.4684 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.167 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.97E+004 Log Koc: 4.599 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 = 1.000 (BCF = 10) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.548E+005 hours (3.562E+004 days) Half-Life from Model Lake : 9.326E+006 hours (3.886E+005 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00864 0.348 1000 Water 3.8 360 1000 Soil 33.3 720 1000 Sediment 62.9 3.24e+003 0 Persistence Time: 1.33e+003 hr
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