Try beta.chemspider
3-(4-Chlorophenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-1,2-oxazole
Cc1ccc(cc1)SCc2cc(no2)c3ccc(cc3)Cl
InChI=1S/C17H14ClNOS/c1-12-2-8-16(9-3-12)21-11-15-10-17(19-20-15)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3
NYDCTQAKUDECSW-UHFFFAOYSA-N
CSID:1221019, http://www.chemspider.com/Chemical-Structure.1221019.html (accessed 19:52, Jul 28, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.33 (Adapted Stein & Brown method) Melting Pt (deg C): 167.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.2076 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -6.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4694 Biowin2 (Non-Linear Model) : 0.0514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2198 (months ) Biowin4 (Primary Survey Model) : 3.1582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1615 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8042 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 11.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7630 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.433 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.119E+006 Log Koc: 6.049 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 = 3.519 (BCF = 3302) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 8.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+005 hours (5174 days) Half-Life from Model Lake : 1.355E+006 hours (5.644E+004 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0267 4.86 1000 Water 4.64 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 38.2 1.3e+004 0 Persistence Time: 3.64e+003 hr
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