Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-4-(4-{[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfanyl}phenyl)-4-hydroxy-3-methylbutanoic acid
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=CC=C(C=C2)[C@H]([C@H](C)CC(=O)O)O
InChI=1S/C25H32O6S/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28)/t16-,24+/m1/s1
YNHQJUJPBNEXHQ-GYCJOSAFSA-N
CSID:5293173, http://www.chemspider.com/Chemical-Structure.5293173.html (accessed 15:11, Jun 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.85 (Adapted Stein & Brown method) Melting Pt (deg C): 269.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-017 (Modified Grain method) Subcooled liquid VP: 3.22E-014 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): 0.1519 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Surfactants-anionic-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.677E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -16.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0689 Biowin2 (Non-Linear Model) : 0.8191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6068 (weeks-months) Biowin4 (Primary Survey Model) : 3.7243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2429 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0866 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): 4.29E-012 Pa (3.22E-014 mm Hg) Log Koa (Koawin est ): 22.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+005 Octanol/air (Koa) model: 8.45E+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 = 235.6720 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3673 Log Koc: 3.565 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: 5.74 (estimated) Volatilization from Water: Henry LC: 3.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.222E+015 hours (1.342E+014 days) Half-Life from Model Lake : 3.515E+016 hours (1.464E+015 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 8.96e-005 1.09 1000 Water 4.27 900 1000 Soil 53.7 1.8e+003 1000 Sediment 42.1 8.1e+003 0 Persistence Time: 3.06e+003 hr
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