1-(4-sec-Butylphenyl)-3-(4-chlorophenyl)thiourea
CCC(C)c1ccc(cc1)NC(=S)Nc2ccc(cc2)Cl
InChI=1S/C17H19ClN2S/c1-3-12(2)13-4-8-15(9-5-13)19-17(21)20-16-10-6-14(18)7-11-16/h4-12H,3H2,1-2H3,(H2,19,20,21)
DLCQCCPLNSQRGI-UHFFFAOYSA-N
CSID:4146507, http://www.chemspider.com/Chemical-Structure.4146507.html (accessed 05:42, Dec 8, 2023)
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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.03 (Adapted Stein & Brown method) Melting Pt (deg C): 163.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.54E-008 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 0.1049 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -5.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6781 Biowin2 (Non-Linear Model) : 0.4338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1589 (months ) Biowin4 (Primary Survey Model) : 3.3592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0025 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1120 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): 0.000304 Pa (2.28E-006 mm Hg) Log Koa (Koawin est ): 11.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00987 Octanol/air (Koa) model: 0.0422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.263 Mackay model : 0.441 Octanol/air (Koa) model: 0.771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6579 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.276E+004 Log Koc: 4.106 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 = 3.770 (BCF = 5887) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 9.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+004 hours (473.6 days) Half-Life from Model Lake : 1.241E+005 hours (5173 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0414 3.79 1000 Water 3.62 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 53.7 1.3e+004 0 Persistence Time: 3.63e+003 hr
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