Try beta.chemspider
N-(3,4-Dimethoxyphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
COc1ccc(cc1OC)NC(=S)N2CCN(CC2)c3ncccn3
InChI=1S/C17H21N5O2S/c1-23-14-5-4-13(12-15(14)24-2)20-17(25)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,25)
NSFQMAZXKLUVTK-UHFFFAOYSA-N
CSID:1649596, http://www.chemspider.com/Chemical-Structure.1649596.html (accessed 01:31, May 3, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.48 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-010 (Modified Grain method) Subcooled liquid VP: 7.17E-008 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): 1623 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.608E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -10.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8451 Biowin2 (Non-Linear Model) : 0.9463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9796 (months ) Biowin4 (Primary Survey Model) : 3.4008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2041 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6624 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 11.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 0.193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.3953 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.811 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.2 Log Koc: 2.489 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 = 0.682 (BCF = 4.805) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.781E+008 hours (2.409E+007 days) Half-Life from Model Lake : 6.307E+009 hours (2.628E+008 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.000271 0.827 1000 Water 28 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.7e+003 hr
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