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3-Cyclopentyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
C1CCC(C1)n2c(=O)c3c4c(sc3[nH]c2=S)CCC4
InChI=1S/C14H16N2OS2/c17-13-11-9-6-3-7-10(9)19-12(11)15-14(18)16(13)8-4-1-2-5-8/h8H,1-7H2,(H,15,18)
ODFQUDWKTRJFQT-UHFFFAOYSA-N
CSID:1801341, http://www.chemspider.com/Chemical-Structure.1801341.html (accessed 18:05, May 16, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.15 (Adapted Stein & Brown method) Melting Pt (deg C): 212.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-010 (Modified Grain method) Subcooled liquid VP: 2.88E-008 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): 2.882 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.938E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1380 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2948 (weeks-months) Biowin4 (Primary Survey Model) : 3.6997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0951 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1039 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 12.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 0.405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6938 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.13 Log Koc: 1.645 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 = 2.612 (BCF = 409.5) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 2.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.382E+006 hours (1.409E+005 days) Half-Life from Model Lake : 3.69E+007 hours (1.537E+006 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0294 1.12 1000 Water 14.1 900 1000 Soil 79.2 1.8e+003 1000 Sediment 6.67 8.1e+003 0 Persistence Time: 1.34e+003 hr
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