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1-(2-Methoxyethyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea
COCCNC(=S)Nc1ccc(cc1)S(=O)(=O)N2CCOCC2
InChI=1S/C14H21N3O4S2/c1-20-9-6-15-14(22)16-12-2-4-13(5-3-12)23(18,19)17-7-10-21-11-8-17/h2-5H,6-11H2,1H3,(H2,15,16,22)
PSKHFJUNJOUYCN-UHFFFAOYSA-N
CSID:13028077, http://www.chemspider.com/Chemical-Structure.13028077.html (accessed 15:28, May 21, 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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.07 (Adapted Stein & Brown method) Melting Pt (deg C): 209.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 3930 log Kow used: -0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1406.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.464E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -12.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0918 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3333 (weeks-months) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0167 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1357 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): 5.48E-006 Pa (4.11E-008 mm Hg) Log Koa (Koawin est ): 12.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.547 Octanol/air (Koa) model: 0.504 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.1782 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.19 (estimated) Volatilization from Water: Henry LC: 7.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+011 hours (6.007E+009 days) Half-Life from Model Lake : 1.573E+012 hours (6.553E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.3e-006 1.39 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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