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1-(1,2-Benzothiazol-3-yl)-3-butylurea
CCCCNC(=O)Nc1c2ccccc2sn1
InChI=1S/C12H15N3OS/c1-2-3-8-13-12(16)14-11-9-6-4-5-7-10(9)17-15-11/h4-7H,2-3,8H2,1H3,(H2,13,14,15,16)
KETPEDRTSXCYFB-UHFFFAOYSA-N
CSID:165637, http://www.chemspider.com/Chemical-Structure.165637.html (accessed 13:14, Apr 24, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.81 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 92.88 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7373 Biowin2 (Non-Linear Model) : 0.7878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9465 (weeks ) Biowin4 (Primary Survey Model) : 3.7571 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1519 Biowin6 (MITI Non-Linear Model): 0.0530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1350 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 13.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 4.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5826 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9886 Log Koc: 3.995 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 = 1.473 (BCF = 29.7) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+009 hours (4.803E+007 days) Half-Life from Model Lake : 1.258E+010 hours (5.24E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 2.08e-005 1.59 1000 Water 17.3 360 1000 Soil 82.5 720 1000 Sediment 0.208 3.24e+003 0 Persistence Time: 768 hr
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