Try beta.chemspider
Isopropyl 2-(isobutylsulfanyl)-7-methyl-5-(3-methyl-2-thienyl)-4-oxo-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate
Cc1ccsc1C2c3c(=O)[nH]c(nc3NC(=C2C(=O)OC(C)C)C)SCC(C)C
InChI=1S/C21H27N3O3S2/c1-10(2)9-29-21-23-18-16(19(25)24-21)15(17-12(5)7-8-28-17)14(13(6)22-18)20(26)27-11(3)4/h7-8,10-11,15H,9H2,1-6H3,(H2,22,23,24,25)
ADAIECLUWRUAQV-UHFFFAOYSA-N
CSID:11037048, http://www.chemspider.com/Chemical-Structure.11037048.html (accessed 21:29, May 9, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.65 (Adapted Stein & Brown method) Melting Pt (deg C): 290.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-015 (Modified Grain method) Subcooled liquid VP: 1.22E-012 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): 0.4271 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.803E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -13.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1886 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2017 (months ) Biowin4 (Primary Survey Model) : 3.5628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0759 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7302 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): 1.63E-010 Pa (1.22E-012 mm Hg) Log Koa (Koawin est ): 17.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+004 Octanol/air (Koa) model: 1.77E+005 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 = 180.1708 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 1.697E+005 Log Koc: 5.230 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.587 (BCF = 386.8) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 6.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.932E+012 hours (8.05E+010 days) Half-Life from Model Lake : 2.108E+013 hours (8.782E+011 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00359 0.682 1000 Water 9 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 5.17 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight