Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
4-[(2-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)-1-buten-1-yl]-5-oxocyclopentyl}ethyl)sulfanyl]butanoic acid
CC1=C(C=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)O)O)O)O
InChI=1S/C22H30O6S/c1-14-11-15(4-7-19(14)24)12-16(23)5-6-17-18(21(26)13-20(17)25)8-10-29-9-2-3-22(27)28/h4-7,11,16-18,20,23-25H,2-3,8-10,12-13H2,1H3,(H,27,28)/b6-5+/t16-,17-,18-,20-/m1/s1
KZNUTTVPLNHFID-ZVAONMGWSA-N
CSID:8085792, http://www.chemspider.com/Chemical-Structure.8085792.html (accessed 00:18, Jul 6, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.17 (Adapted Stein & Brown method) Melting Pt (deg C): 267.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-017 (Modified Grain method) Subcooled liquid VP: 9.76E-015 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): 114.8 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3377.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -19.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1685 Biowin2 (Non-Linear Model) : 0.8171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8342 (weeks ) Biowin4 (Primary Survey Model) : 3.7630 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4168 Biowin6 (MITI Non-Linear Model): 0.0623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0128 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): 1.3E-012 Pa (9.76E-015 mm Hg) Log Koa (Koawin est ): 22.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+006 Octanol/air (Koa) model: 8.36E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.8889 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 179.4889 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.715 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 : 81.21 Log Koc: 1.910 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 = 0.500 (BCF = 3.162) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 3.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.749E+018 hours (1.562E+017 days) Half-Life from Model Lake : 4.09E+019 hours (1.704E+018 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 9.75e-007 0.875 1000 Water 17.9 360 1000 Soil 81.9 720 1000 Sediment 0.16 3.24e+003 0 Persistence Time: 761 hr
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