Try beta.chemspider
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- 1 of 1 defined stereocentres
(4R)-4-(Ethoxycarbonyl)-7-methyl-4-[2-(4-methylbenzyl)-1,3-thiazol-4-yl]octanoate
[O-]C(=O)CC[C@](c1nc(sc1)Cc2ccc(cc2)C)(C(=O)OCC)CCC(C)C
InChI=1S/C23H31NO4S/c1-5-28-22(27)23(12-10-16(2)3,13-11-21(25)26)19-15-29-20(24-19)14-18-8-6-17(4)7-9-18/h6-9,15-16H,5,10-14H2,1-4H3,(H,25,26)/p-1/t23-/m1/s1
VWDGEKUYMAYVPY-HSZRJFAPSA-M
CSID:5779936, http://www.chemspider.com/Chemical-Structure.5779936.html (accessed 04:45, Jun 13, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.67 (Adapted Stein & Brown method) Melting Pt (deg C): 223.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-011 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 0.007848 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.858E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -11.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7210 Biowin2 (Non-Linear Model) : 0.7743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months) Biowin4 (Primary Survey Model) : 3.5693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2869 Biowin6 (MITI Non-Linear Model): 0.0654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3848 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): 9.72E-007 Pa (7.29E-009 mm Hg) Log Koa (Koawin est ): 18.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09 Octanol/air (Koa) model: 6.41E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0325 E-12 cm3/molecule-sec Half-Life = 0.509 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.607E+004 Log Koc: 4.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 7.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+010 hours (7.021E+008 days) Half-Life from Model Lake : 1.838E+011 hours (7.659E+009 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 4.4e-005 12.2 1000 Water 1.84 900 1000 Soil 41.5 1.8e+003 1000 Sediment 56.7 8.1e+003 0 Persistence Time: 3.97e+003 hr
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