Try beta.chemspider
Methyl [(7,7-dimethyl-5-oxo-4-phenyl-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CC1(Cc2c(sc3c2c(=O)n(c4n3c(nn4)SCC(=O)OC)c5ccccc5)CO1)C
InChI=1S/C21H20N4O4S2/c1-21(2)9-13-14(10-29-21)31-18-16(13)17(27)24(12-7-5-4-6-8-12)19-22-23-20(25(18)19)30-11-15(26)28-3/h4-8H,9-11H2,1-3H3
YOHBDMQWCSVCFS-UHFFFAOYSA-N
CSID:3049060, http://www.chemspider.com/Chemical-Structure.3049060.html (accessed 19:02, May 21, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.45 (Adapted Stein & Brown method) Melting Pt (deg C): 268.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-014 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 0.006097 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.434E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -18.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5660 Biowin2 (Non-Linear Model) : 0.6272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0027 (months ) Biowin4 (Primary Survey Model) : 3.3966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1263 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7522 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): 2.87E-009 Pa (2.15E-011 mm Hg) Log Koa (Koawin est ): 23.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+003 Octanol/air (Koa) model: 4.46E+010 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 = 70.6001 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9817 Log Koc: 3.992 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.120 (BCF = 1318) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.017E+017 hours (4.238E+015 days) Half-Life from Model Lake : 1.11E+018 hours (4.623E+016 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 3.76e-009 3.64 1000 Water 6.31 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 17.6 1.3e+004 0 Persistence Time: 3.46e+003 hr
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