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2-[(3-Allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccc(cc4)[N+](=O)[O-])CCCC3
InChI=1S/C21H20N4O4S2/c1-2-11-24-20(27)18-15-5-3-4-6-16(15)31-19(18)23-21(24)30-12-17(26)22-13-7-9-14(10-8-13)25(28)29/h2,7-10H,1,3-6,11-12H2,(H,22,26)
FDPAUFVIDNBCLN-UHFFFAOYSA-N
CSID:2182323, http://www.chemspider.com/Chemical-Structure.2182323.html (accessed 10:08, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.21 (Adapted Stein & Brown method) Melting Pt (deg C): 302.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-016 (Modified Grain method) Subcooled liquid VP: 2.7E-013 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): 0.01589 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.090E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -15.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7548 Biowin2 (Non-Linear Model) : 0.6351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7626 (months ) Biowin4 (Primary Survey Model) : 3.3545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5021 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5476 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): 3.6E-011 Pa (2.7E-013 mm Hg) Log Koa (Koawin est ): 21.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+004 Octanol/air (Koa) model: 4.14E+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 = 75.5248 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.699 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 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 : 8.255E+004 Log Koc: 4.917 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 = 3.394 (BCF = 2478) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 3.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.129E+014 hours (1.72E+013 days) Half-Life from Model Lake : 4.504E+015 hours (1.877E+014 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 7.9e-005 2.96 1000 Water 4.82 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.96e+003 hr
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