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1-(4-Methylphenyl)-3-(2-methyl-2-propanyl)thiourea
Cc1ccc(cc1)NC(=S)NC(C)(C)C
InChI=1S/C12H18N2S/c1-9-5-7-10(8-6-9)13-11(15)14-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)
GHQXIMOGVZTWQU-UHFFFAOYSA-N
CSID:1111620, http://www.chemspider.com/Chemical-Structure.1111620.html (accessed 05:01, Jun 1, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.07 (Adapted Stein & Brown method) Melting Pt (deg C): 101.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-005 (Modified Grain method) Subcooled liquid VP: 0.000484 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): 490.9 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.131E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -4.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7226 Biowin2 (Non-Linear Model) : 0.8016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3666 (weeks-months) Biowin4 (Primary Survey Model) : 3.5104 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3205 Biowin6 (MITI Non-Linear Model): 0.1465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0582 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): 0.0645 Pa (0.000484 mm Hg) Log Koa (Koawin est ): 8.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E-005 Octanol/air (Koa) model: 2.6E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00168 Mackay model : 0.00371 Octanol/air (Koa) model: 0.00208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9304 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.4 Log Koc: 2.273 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 = 1.862 (BCF = 72.76) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.94E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1769 hours (73.7 days) Half-Life from Model Lake : 1.942E+004 hours (809.2 days) Removal In Wastewater Treatment: Total removal: 9.73 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0972 2.21 1000 Water 18.4 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.893 8.1e+003 0 Persistence Time: 1.05e+003 hr
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