Try beta.chemspider
2-{[2-(4-Cyclohexyl-1-piperazinyl)-2-oxoethyl](methyl)amino}-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CCCc1cc(=O)n2c(n1)sc(n2)N(C)CC(=O)N3CCN(CC3)C4CCCCC4
InChI=1S/C21H32N6O2S/c1-3-7-16-14-18(28)27-20(22-16)30-21(23-27)24(2)15-19(29)26-12-10-25(11-13-26)17-8-5-4-6-9-17/h14,17H,3-13,15H2,1-2H3
VUVUUFXSVWQFCL-UHFFFAOYSA-N
CSID:20298905, http://www.chemspider.com/Chemical-Structure.20298905.html (accessed 09:03, Apr 25, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.27 (Adapted Stein & Brown method) Melting Pt (deg C): 257.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-013 (Modified Grain method) Subcooled liquid VP: 9.23E-011 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): 24.78 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.133E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -17.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5465 Biowin2 (Non-Linear Model) : 0.0650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9342 (months ) Biowin4 (Primary Survey Model) : 3.1410 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1878 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0020 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): 1.23E-008 Pa (9.23E-011 mm Hg) Log Koa (Koawin est ): 19.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 244 Octanol/air (Koa) model: 1.04E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.3427 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.312E+004 Log Koc: 4.920 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 = 1.003 (BCF = 10.07) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 9.39E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+016 hours (5.404E+014 days) Half-Life from Model Lake : 1.415E+017 hours (5.895E+015 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 1.03e-008 0.991 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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