Pentyl [(4-isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl)sulfanyl]acetate
CCCCCOC(=O)CSc1c2c(c3c4c(c(nc3s2)CC(C)C)CCC4)ncn1
InChI=1S/C23H29N3O2S2/c1-4-5-6-10-28-18(27)12-29-23-21-20(24-13-25-23)19-16-9-7-8-15(16)17(11-14(2)3)26-22(19)30-21/h13-14H,4-12H2,1-3H3
LNWAMJAPYJSXRM-UHFFFAOYSA-N
CSID:2955308, http://www.chemspider.com/Chemical-Structure.2955308.html (accessed 02:27, Mar 29, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.45 (Adapted Stein & Brown method) Melting Pt (deg C): 238.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-012 (Modified Grain method) Subcooled liquid VP: 9.94E-010 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): 0.0001258 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -9.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8284 Biowin2 (Non-Linear Model) : 0.9385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2186 (months ) Biowin4 (Primary Survey Model) : 3.4814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2389 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4759 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): 1.33E-007 Pa (9.94E-010 mm Hg) Log Koa (Koawin est ): 16.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.6 Octanol/air (Koa) model: 1.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9529 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.264E+006 Log Koc: 6.102 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.347E+000 L/mol-sec Kb Half-Life at pH 8: 5.956 days Kb Half-Life at pH 7: 59.564 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.768 (BCF = 5.868e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 4.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.646E+008 hours (1.103E+007 days) Half-Life from Model Lake : 2.887E+009 hours (1.203E+008 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0118 9.18 1000 Water 1.32 1.44e+003 1000 Soil 41.3 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 5.84e+003 hr
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