Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-(3,4-Dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-propanone
O=C(c1ccc(c(c1)C)C)[C@@H](Sc2nc(c(o2)c3ccccc3)c4ccccc4)C
InChI=1S/C26H23NO2S/c1-17-14-15-22(16-18(17)2)24(28)19(3)30-26-27-23(20-10-6-4-7-11-20)25(29-26)21-12-8-5-9-13-21/h4-16,19H,1-3H3/t19-/m0/s1
QYFZJIOMAAVMBE-IBGZPJMESA-N
CSID:5563060, http://www.chemspider.com/Chemical-Structure.5563060.html (accessed 11:58, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.35 (Adapted Stein & Brown method) Melting Pt (deg C): 240.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-012 (Modified Grain method) Subcooled liquid VP: 8.37E-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): 0.00197 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.086E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -10.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9230 Biowin2 (Non-Linear Model) : 0.8078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1571 (months ) Biowin4 (Primary Survey Model) : 3.1016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2609 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3490 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): 1.12E-007 Pa (8.37E-010 mm Hg) Log Koa (Koawin est ): 18.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.9 Octanol/air (Koa) model: 3.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7144 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.255E+007 Log Koc: 7.099 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 = 3.762 (BCF = 5785) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 2.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.579E+009 hours (1.908E+008 days) Half-Life from Model Lake : 4.996E+010 hours (2.082E+009 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.000963 7.62 1000 Water 1.26 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight