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1-Butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CCCCNC(=S)Nc1ccc(cc1)c2nc3ccc(cc3s2)C
InChI=1S/C19H21N3S2/c1-3-4-11-20-19(23)21-15-8-6-14(7-9-15)18-22-16-10-5-13(2)12-17(16)24-18/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23)
YFBXBGBMQKLKQL-UHFFFAOYSA-N
CSID:1750952, http://www.chemspider.com/Chemical-Structure.1750952.html (accessed 15:31, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.07 (Adapted Stein & Brown method) Melting Pt (deg C): 221.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-011 (Modified Grain method) Subcooled liquid VP: 9.01E-009 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): 1.492 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.239E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -9.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9515 Biowin2 (Non-Linear Model) : 0.9557 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5828 (weeks-months) Biowin4 (Primary Survey Model) : 3.7408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0287 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0909 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): 1.2E-006 Pa (9.01E-009 mm Hg) Log Koa (Koawin est ): 15.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5 Octanol/air (Koa) model: 548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.9744 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.572E+004 Log Koc: 4.818 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 = 3.441 (BCF = 2762) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 2.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.197E+008 hours (1.749E+007 days) Half-Life from Model Lake : 4.579E+009 hours (1.908E+008 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.00191 2.12 1000 Water 6.18 900 1000 Soil 62.6 1.8e+003 1000 Sediment 31.3 8.1e+003 0 Persistence Time: 2.57e+003 hr
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