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3-(2-Chloro-4-methylphenyl)-1-isopropyl-1-[2-(4-pyridinyl)ethyl]thiourea
Cc1ccc(c(c1)Cl)NC(=S)N(CCc2ccncc2)C(C)C
InChI=1S/C18H22ClN3S/c1-13(2)22(11-8-15-6-9-20-10-7-15)18(23)21-17-5-4-14(3)12-16(17)19/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,23)
DTIUICBGQCZVAU-UHFFFAOYSA-N
CSID:4346229, http://www.chemspider.com/Chemical-Structure.4346229.html (accessed 16:27, May 7, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.26 (Adapted Stein & Brown method) Melting Pt (deg C): 184.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 8.09E-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): 116.1 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.861E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -8.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.1494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8057 (months ) Biowin4 (Primary Survey Model) : 3.2301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1807 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9536 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): 0.000108 Pa (8.09E-007 mm Hg) Log Koa (Koawin est ): 13.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0278 Octanol/air (Koa) model: 3.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.501 Mackay model : 0.69 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.5327 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.14E+004 Log Koc: 4.330 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 = 2.950 (BCF = 890.4) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 8.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+007 hours (5.36E+005 days) Half-Life from Model Lake : 1.403E+008 hours (5.847E+006 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.000828 2.28 1000 Water 7.11 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 3.21e+003 hr
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