Try beta.chemspider
- 3 of 3 defined stereocentres
2-Methyl-2-propanyl (2S,3R)-3-{[(S)-(4-methylphenyl)sulfinyl]amino}-3-phenyl-2-[(phenylsulfanyl)methyl]propanoate
Cc1ccc(cc1)[S@](=O)N[C@@H](c2ccccc2)[C@H](CSc3ccccc3)C(=O)OC(C)(C)C
InChI=1S/C27H31NO3S2/c1-20-15-17-23(18-16-20)33(30)28-25(21-11-7-5-8-12-21)24(26(29)31-27(2,3)4)19-32-22-13-9-6-10-14-22/h5-18,24-25,28H,19H2,1-4H3/t24-,25-,33-/m0/s1
PEKYLALETFBUND-TZNXZYKKSA-N
CSID:17343604, http://www.chemspider.com/Chemical-Structure.17343604.html (accessed 00:03, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.80 (Adapted Stein & Brown method) Melting Pt (deg C): 254.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-010 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): 0.002305 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -13.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8193 Biowin2 (Non-Linear Model) : 0.9371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0320 (months ) Biowin4 (Primary Survey Model) : 3.1696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1627 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9432 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 20.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 3.64E+007 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 = 50.9851 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.517 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.489E+006 Log Koc: 6.652 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.240E-005 L/mol-sec Kb Half-Life at pH 8: 1771.708 years Kb Half-Life at pH 7: 1.772E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.358 (BCF = 2.279e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 6.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.096E+012 hours (8.734E+010 days) Half-Life from Model Lake : 2.287E+013 hours (9.528E+011 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 1.5e-005 5.04 1000 Water 1.53 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 53.9 1.3e+004 0 Persistence Time: 5.9e+003 hr
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