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3-(2,6-Dimethylphenyl)-1-isopropyl-1-[2-(4-pyridinyl)ethyl]thiourea
Cc1cccc(c1NC(=S)N(CCc2ccncc2)C(C)C)C
InChI=1S/C19H25N3S/c1-14(2)22(13-10-17-8-11-20-12-9-17)19(23)21-18-15(3)6-5-7-16(18)4/h5-9,11-12,14H,10,13H2,1-4H3,(H,21,23)
QDZSPVXGVTVRON-UHFFFAOYSA-N
CSID:4345977, http://www.chemspider.com/Chemical-Structure.4345977.html (accessed 03:46, Jul 5, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.16 (Adapted Stein & Brown method) Melting Pt (deg C): 177.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 186.4 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.259E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8112 Biowin2 (Non-Linear Model) : 0.7582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9825 (months ) Biowin4 (Primary Survey Model) : 3.3563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0847 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9231 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 12.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 2.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5040 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.184E+004 Log Koc: 4.339 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 = 2.875 (BCF = 749.4) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.409E+006 hours (3.504E+005 days) Half-Life from Model Lake : 9.173E+007 hours (3.822E+006 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000994 1.59 1000 Water 7.44 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 10.1 1.3e+004 0 Persistence Time: 3.12e+003 hr
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