Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-[(Acetylsulfanyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
O=C(c1ccc(cc1)C)C[C@H](C(=O)O)CSC(=O)C
InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-/m0/s1
YRSSFEUQNAXQMX-LBPRGKRZSA-N
CSID:7971467, http://www.chemspider.com/Chemical-Structure.7971467.html (accessed 07:05, Apr 26, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.75 (Adapted Stein & Brown method) Melting Pt (deg C): 164.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-008 (Modified Grain method) Subcooled liquid VP: 2.45E-006 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): 1208 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6289.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.727E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7483 Biowin2 (Non-Linear Model) : 0.4489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8469 (weeks ) Biowin4 (Primary Survey Model) : 3.7381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2999 Biowin6 (MITI Non-Linear Model): 0.1158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3160 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): 0.000327 Pa (2.45E-006 mm Hg) Log Koa (Koawin est ): 13.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00918 Octanol/air (Koa) model: 2.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.249 Mackay model : 0.424 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9496 E-12 cm3/molecule-sec Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.773 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.29 Log Koc: 1.155 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: 1.77 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.169E+009 hours (3.404E+008 days) Half-Life from Model Lake : 8.912E+010 hours (3.713E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.4e-006 13.5 1000 Water 25.6 360 1000 Soil 74.4 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 683 hr
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