Try beta.chemspider
1-(4-Methylphenyl)-4-(2-methyl-2-propanyl)-1,3-dihydro-2H-imidazole-2-thione
Cc1ccc(cc1)n2cc([nH]c2=S)C(C)(C)C
InChI=1S/C14H18N2S/c1-10-5-7-11(8-6-10)16-9-12(14(2,3)4)15-13(16)17/h5-9H,1-4H3,(H,15,17)
UAPYXBUBSURWBO-UHFFFAOYSA-N
CSID:2488673, http://www.chemspider.com/Chemical-Structure.2488673.html (accessed 17:36, Apr 25, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.82 (Adapted Stein & Brown method) Melting Pt (deg C): 153.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-007 (Modified Grain method) Subcooled liquid VP: 1.24E-005 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): 80.44 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.458E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -3.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7111 Biowin2 (Non-Linear Model) : 0.7418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3135 (weeks-months) Biowin4 (Primary Survey Model) : 3.4757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2552 Biowin6 (MITI Non-Linear Model): 0.0811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1318 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 7.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 3.83E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.000306 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1427 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484.9 Log Koc: 2.686 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 = 2.453 (BCF = 283.5) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.93E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49.22 hours (2.051 days) Half-Life from Model Lake : 668.5 hours (27.86 days) Removal In Wastewater Treatment: Total removal: 34.89 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.85 percent Total to Air: 0.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.107 2.3 1000 Water 15.6 900 1000 Soil 79.7 1.8e+003 1000 Sediment 4.55 8.1e+003 0 Persistence Time: 1.08e+003 hr
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