Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,4R,5R)-1,4,5-Trihydroxy-3-[3-(phenylsulfanyl)phenyl]-2-cyclohexene-1-carboxylic acid
c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
QMNMNSINKIFYBV-LMMKCTJWSA-N
CSID:17218400, http://www.chemspider.com/Chemical-Structure.17218400.html (accessed 16:09, Apr 24, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.50 (Adapted Stein & Brown method) Melting Pt (deg C): 241.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-016 (Modified Grain method) Subcooled liquid VP: 1.61E-013 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): 136.9 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.497E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -11.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9112 Biowin2 (Non-Linear Model) : 0.7055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9016 (weeks ) Biowin4 (Primary Survey Model) : 3.8266 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3417 Biowin6 (MITI Non-Linear Model): 0.0395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1988 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): 2.15E-011 Pa (1.61E-013 mm Hg) Log Koa (Koawin est ): 14.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+005 Octanol/air (Koa) model: 27.6 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 = 135.2190 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.949 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 142.7 Log Koc: 2.154 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: 2.34 (estimated) Volatilization from Water: Henry LC: 4.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.329E+010 hours (9.703E+008 days) Half-Life from Model Lake : 2.54E+011 hours (1.058E+010 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.0974 0.977 1000 Water 27.8 360 1000 Soil 72 720 1000 Sediment 0.151 3.24e+003 0 Persistence Time: 453 hr
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