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1-(Cyclopropylmethyl)-3-(1-naphthyl)-1-propylthiourea
CCCN(CC1CC1)C(=S)Nc2cccc3c2cccc3
InChI=1S/C18H22N2S/c1-2-12-20(13-14-10-11-14)18(21)19-17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,2,10-13H2,1H3,(H,19,21)
RMZTVXPJQMZRKO-UHFFFAOYSA-N
CSID:1644726, http://www.chemspider.com/Chemical-Structure.1644726.html (accessed 18:07, Apr 26, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.45 (Adapted Stein & Brown method) Melting Pt (deg C): 161.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-008 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 5.924 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.469E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -5.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8156 Biowin2 (Non-Linear Model) : 0.8118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4854 (weeks-months) Biowin4 (Primary Survey Model) : 3.6226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6020 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 10.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.00946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.431 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.8129 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.665 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.474E+004 Log Koc: 4.738 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 = 3.207 (BCF = 1612) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 7.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+004 hours (565.8 days) Half-Life from Model Lake : 1.483E+005 hours (6178 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.0271 0.889 1000 Water 10.9 900 1000 Soil 60 1.8e+003 1000 Sediment 29.1 8.1e+003 0 Persistence Time: 1.49e+003 hr
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