1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-3-phenylthiourea
CC(C)(C)c1ccc(cc1)OCCNC(=S)Nc2ccccc2
InChI=1S/C19H24N2OS/c1-19(2,3)15-9-11-17(12-10-15)22-14-13-20-18(23)21-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H2,20,21,23)
UVCIDWYNCGVIJI-UHFFFAOYSA-N
CSID:1415627, http://www.chemspider.com/Chemical-Structure.1415627.html (accessed 14:05, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.00 (Adapted Stein & Brown method) Melting Pt (deg C): 173.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 4.058 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.589E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -6.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8774 Biowin2 (Non-Linear Model) : 0.9664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1708 (months ) Biowin4 (Primary Survey Model) : 3.5078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2984 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7154 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 11.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 0.243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.3669 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6316 Log Koc: 3.800 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 = 3.196 (BCF = 1570) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 2.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.736E+005 hours (1.557E+004 days) Half-Life from Model Lake : 4.076E+006 hours (1.698E+005 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0123 1.52 1000 Water 6.94 1.44e+003 1000 Soil 68.9 2.88e+003 1000 Sediment 24.1 1.3e+004 0 Persistence Time: 2.91e+003 hr
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