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1-(4-sec-Butylphenyl)-3-(2-methoxybenzyl)thiourea
CCC(C)c1ccc(cc1)NC(=S)NCc2ccccc2OC
InChI=1S/C19H24N2OS/c1-4-14(2)15-9-11-17(12-10-15)21-19(23)20-13-16-7-5-6-8-18(16)22-3/h5-12,14H,4,13H2,1-3H3,(H2,20,21,23)
AWFDIFHDCAUUKU-UHFFFAOYSA-N
CSID:2230530, http://www.chemspider.com/Chemical-Structure.2230530.html (accessed 14:13, Apr 24, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.59 (Adapted Stein & Brown method) Melting Pt (deg C): 174.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-008 (Modified Grain method) Subcooled liquid VP: 8.9E-007 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): 3.374 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.228E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9879 Biowin2 (Non-Linear Model) : 0.9794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2861 (weeks-months) Biowin4 (Primary Survey Model) : 3.5878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1077 Biowin6 (MITI Non-Linear Model): 0.0406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6186 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): 0.000119 Pa (8.9E-007 mm Hg) Log Koa (Koawin est ): 12.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9175 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7931 Log Koc: 3.899 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 = 3.268 (BCF = 1854) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.496E+005 hours (1.873E+004 days) Half-Life from Model Lake : 4.905E+006 hours (2.044E+005 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0184 1.67 1000 Water 8.45 900 1000 Soil 64.9 1.8e+003 1000 Sediment 26.7 8.1e+003 0 Persistence Time: 1.98e+003 hr
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