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1-Butyl-3-[2-(methylsulfanyl)phenyl]thiourea
CCCCNC(=S)Nc1ccccc1SC
InChI=1S/C12H18N2S2/c1-3-4-9-13-12(15)14-10-7-5-6-8-11(10)16-2/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
CDZLWEJLALYWLF-UHFFFAOYSA-N
CSID:1755378, http://www.chemspider.com/Chemical-Structure.1755378.html (accessed 08:02, Jul 9, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.04 (Adapted Stein & Brown method) Melting Pt (deg C): 129.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-006 (Modified Grain method) Subcooled liquid VP: 3.94E-005 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): 237.4 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.935E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9450 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8811 (weeks ) Biowin4 (Primary Survey Model) : 3.9552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2638 Biowin6 (MITI Non-Linear Model): 0.1067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5124 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): 0.00525 Pa (3.94E-005 mm Hg) Log Koa (Koawin est ): 9.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000571 Octanol/air (Koa) model: 0.00143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0202 Mackay model : 0.0437 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6727 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 570 Log Koc: 2.756 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 = 1.989 (BCF = 97.41) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.184E+004 hours (2993 days) Half-Life from Model Lake : 7.838E+005 hours (3.266E+004 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.118 2.48 1000 Water 20.2 360 1000 Soil 78.8 720 1000 Sediment 0.879 3.24e+003 0 Persistence Time: 590 hr
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