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1-Cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
COc1ccc(cc1)CCNC(=S)NC2CCCCC2
InChI=1S/C16H24N2OS/c1-19-15-9-7-13(8-10-15)11-12-17-16(20)18-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H2,17,18,20)
JLMUYKPCYQULGG-UHFFFAOYSA-N
CSID:770283, http://www.chemspider.com/Chemical-Structure.770283.html (accessed 10:56, May 13, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.41 (Adapted Stein & Brown method) Melting Pt (deg C): 153.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-007 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 37.93 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.612E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -6.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0051 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3657 (weeks-months) Biowin4 (Primary Survey Model) : 3.6398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3021 Biowin6 (MITI Non-Linear Model): 0.1359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6715 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): 0.000968 Pa (7.26E-006 mm Hg) Log Koa (Koawin est ): 10.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0031 Octanol/air (Koa) model: 0.0101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.447 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.2222 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1354 Log Koc: 3.132 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 = 2.512 (BCF = 324.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 8.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+005 hours (4757 days) Half-Life from Model Lake : 1.246E+006 hours (5.19E+004 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0305 1.29 1000 Water 14 900 1000 Soil 81 1.8e+003 1000 Sediment 4.92 8.1e+003 0 Persistence Time: 1.37e+003 hr
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