Try beta.chemspider
2-Phenyl-7,8-dihydro-1H-cyclopenta[d]pyrrolo[3',4':4,5][1,3]thiazolo[3,2-a]pyrimidine-1,3,9(2H,6H)-trione
c1ccc(cc1)N2C(=O)c3c(sc4n3c(=O)c5c(n4)CCC5)C2=O
InChI=1S/C17H11N3O3S/c21-14-10-7-4-8-11(10)18-17-20(14)12-13(24-17)16(23)19(15(12)22)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
XBOLUWLIFHGOTM-UHFFFAOYSA-N
CSID:574070, http://www.chemspider.com/Chemical-Structure.574070.html (accessed 18:25, Jun 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.05 (Adapted Stein & Brown method) Melting Pt (deg C): 262.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 257.5 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.241E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -13.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9252 Biowin2 (Non-Linear Model) : 0.9375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4215 (weeks-months) Biowin4 (Primary Survey Model) : 3.5713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0646 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3508 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): 6.84E-009 Pa (5.13E-011 mm Hg) Log Koa (Koawin est ): 15.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 439 Octanol/air (Koa) model: 753 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 = 53.6764 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.391 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 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 : 9138 Log Koc: 3.961 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 = 0.614 (BCF = 4.112) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 4.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.629E+012 hours (1.096E+011 days) Half-Life from Model Lake : 2.868E+013 hours (1.195E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000136 2.06 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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