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1-(2,5-Dimethylphenyl)-3-{2-[(4-methylbenzyl)sulfanyl]ethyl}thiourea
S=C(Nc1cc(ccc1C)C)NCCSCc2ccc(cc2)C
InChI=1S/C19H24N2S2/c1-14-5-8-17(9-6-14)13-23-11-10-20-19(22)21-18-12-15(2)4-7-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H2,20,21,22)
IWPQACZACPLSEE-UHFFFAOYSA-N
CSID:6761770, http://www.chemspider.com/Chemical-Structure.6761770.html (accessed 09:31, May 17, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.78 (Adapted Stein & Brown method) Melting Pt (deg C): 195.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 1.855 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.965E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -7.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9577 Biowin2 (Non-Linear Model) : 0.9268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1590 (months ) Biowin4 (Primary Survey Model) : 3.3505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0388 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4705 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 13.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 4.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.7545 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.112E+004 Log Koc: 4.493 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 = 3.416 (BCF = 2604) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 2.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+006 hours (1.54E+005 days) Half-Life from Model Lake : 4.033E+007 hours (1.68E+006 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00532 1.09 1000 Water 5.17 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 33 1.3e+004 0 Persistence Time: 3.52e+003 hr
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