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4-Methyl-5-[4-(methylsulfanyl)benzoyl]-1,3-dihydro-2H-imidazol-2-one
Cc1c([nH]c(=O)[nH]1)C(=O)c2ccc(cc2)SC
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
ZJKNESGOIKRXQY-UHFFFAOYSA-N
CSID:48492, http://www.chemspider.com/Chemical-Structure.48492.html (accessed 20:19, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.16 (Adapted Stein & Brown method) Melting Pt (deg C): 176.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-009 (Modified Grain method) MP (exp database): 256 dec deg C Subcooled liquid VP: 2.39E-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): 628.4 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.754E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -11.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6362 Biowin2 (Non-Linear Model) : 0.2748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6280 (weeks-months) Biowin4 (Primary Survey Model) : 3.4673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1249 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0967 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): 0.000319 Pa (2.39E-006 mm Hg) Log Koa (Koawin est ): 13.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00941 Octanol/air (Koa) model: 2.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.254 Mackay model : 0.43 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5162 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 163 Log Koc: 2.212 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 = -0.111 (BCF = 0.7748) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.66E+009 hours (2.358E+008 days) Half-Life from Model Lake : 6.175E+010 hours (2.573E+009 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 8.2e-006 5.34 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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