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1-(2,4-Dimethoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea
COc1ccc(c(c1)OC)NC(=S)NCCCN2CCCC2=O
InChI=1S/C16H23N3O3S/c1-21-12-6-7-13(14(11-12)22-2)18-16(23)17-8-4-10-19-9-3-5-15(19)20/h6-7,11H,3-5,8-10H2,1-2H3,(H2,17,18,23)
XMHBRPNQRWUYBN-UHFFFAOYSA-N
CSID:1438672, http://www.chemspider.com/Chemical-Structure.1438672.html (accessed 23:14, Jul 6, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.30 (Adapted Stein & Brown method) Melting Pt (deg C): 207.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-010 (Modified Grain method) Subcooled liquid VP: 5.42E-008 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): 303.2 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.313E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -13.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2710 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2288 (months ) Biowin4 (Primary Survey Model) : 3.9260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5849 Biowin6 (MITI Non-Linear Model): 0.4010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6711 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): 7.23E-006 Pa (5.42E-008 mm Hg) Log Koa (Koawin est ): 15.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.415 Octanol/air (Koa) model: 494 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.8998 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.425 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 157.3 Log Koc: 2.197 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 = 0.550 (BCF = 3.545) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 5.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.126E+012 hours (8.856E+010 days) Half-Life from Model Lake : 2.319E+013 hours (9.661E+011 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.03e-007 0.847 1000 Water 31.9 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.57e+003 hr
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