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3-Allyl-2-({2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
Cc1cc(c(n1CCOC)C)C(=O)CSc2nc3c(c(c(s3)C)C)c(=O)n2CC=C
InChI=1S/C22H27N3O3S2/c1-7-8-25-21(27)19-14(3)16(5)30-20(19)23-22(25)29-12-18(26)17-11-13(2)24(15(17)4)9-10-28-6/h7,11H,1,8-10,12H2,2-6H3
ZEIAJGNYLLZFKO-UHFFFAOYSA-N
CSID:1597560, http://www.chemspider.com/Chemical-Structure.1597560.html (accessed 16:55, Apr 26, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.11 (Adapted Stein & Brown method) Melting Pt (deg C): 256.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.1426 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.283E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -16.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6237 Biowin2 (Non-Linear Model) : 0.0996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8297 (months ) Biowin4 (Primary Survey Model) : 3.1042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0230 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1596 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 21.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 4.9E+008 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 = 229.8242 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1.834E+004 Log Koc: 4.263 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 = 2.109 (BCF = 128.5) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 6.74E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.834E+015 hours (7.64E+013 days) Half-Life from Model Lake : 2E+016 hours (8.335E+014 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 4.19e-008 1.07 1000 Water 7.05 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 3.25e+003 hr
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