3-(2,6-Dimethylphenyl)-1-isopropyl-1-phenylthiourea
Cc1cccc(c1NC(=S)N(c2ccccc2)C(C)C)C
InChI=1S/C18H22N2S/c1-13(2)20(16-11-6-5-7-12-16)18(21)19-17-14(3)9-8-10-15(17)4/h5-13H,1-4H3,(H,19,21)
FZTUDELWHQGJRB-UHFFFAOYSA-N
CSID:1817940, http://www.chemspider.com/Chemical-Structure.1817940.html (accessed 04:33, Apr 18, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.52 (Adapted Stein & Brown method) Melting Pt (deg C): 153.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-007 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 0.1498 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.733E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -4.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0530 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3577 (weeks-months) Biowin4 (Primary Survey Model) : 3.4904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0497 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3456 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): 0.000813 Pa (6.1E-006 mm Hg) Log Koa (Koawin est ): 9.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00369 Octanol/air (Koa) model: 0.00164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.6486 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8725 Log Koc: 3.941 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 = 3.738 (BCF = 5475) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 2.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 481.1 hours (20.05 days) Half-Life from Model Lake : 5394 hours (224.7 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0254 1.17 1000 Water 5.36 900 1000 Soil 40 1.8e+003 1000 Sediment 54.6 8.1e+003 0 Persistence Time: 2.18e+003 hr
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