Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5Z)-7-{[(2Z,4E,6R)-6-Hydroxy-2,4-undecadien-1-yl]sulfanyl}-5-heptenoic acid
O=C(O)CCC/C=C\CSC/C=C\C=C\[C@H](O)CCCCC
InChI=1S/C18H30O3S/c1-2-3-7-12-17(19)13-8-6-11-16-22-15-10-5-4-9-14-18(20)21/h5-6,8,10-11,13,17,19H,2-4,7,9,12,14-16H2,1H3,(H,20,21)/b10-5-,11-6-,13-8+/t17-/m1/s1
JPEMDJLLVMCHRL-ZGDIHYBZSA-N
CSID:8081085, http://www.chemspider.com/Chemical-Structure.8081085.html (accessed 13:25, Apr 27, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.73 (Adapted Stein & Brown method) Melting Pt (deg C): 176.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-011 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.5668 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.678E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -9.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9320 Biowin2 (Non-Linear Model) : 0.8784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3006 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5147 Biowin6 (MITI Non-Linear Model): 0.3090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3852 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.44E-007 Pa (3.33E-009 mm Hg) Log Koa (Koawin est ): 14.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76 Octanol/air (Koa) model: 166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.6608 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 240.2608 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.534 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1055 Log Koc: 3.023 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 = 0.750 (BCF = 5.623) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 8.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+008 hours (5.311E+006 days) Half-Life from Model Lake : 1.39E+009 hours (5.794E+007 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.028 0.393 1000 Water 16 208 1000 Soil 60 416 1000 Sediment 24 1.87e+003 0 Persistence Time: 438 hr
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