2-Thioxo-2,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[4,5]thieno[2,3-d]pyrimidin-4(1H)-one
C1CCCCCc2c(c3c(=O)[nH]c(=S)[nH]c3s2)CCCC1
InChI=1S/C16H22N2OS2/c19-14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)21-15(13)18-16(20)17-14/h1-10H2,(H2,17,18,19,20)
CQRDCCOTSDQUNL-UHFFFAOYSA-N
CSID:704474, http://www.chemspider.com/Chemical-Structure.704474.html (accessed 05:29, Apr 19, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.35 (Adapted Stein & Brown method) Melting Pt (deg C): 239.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-012 (Modified Grain method) Subcooled liquid VP: 8.88E-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): 0.02885 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.207E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -7.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1237 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2284 (months ) Biowin4 (Primary Survey Model) : 3.6563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0524 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5034 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): 1.18E-007 Pa (8.88E-010 mm Hg) Log Koa (Koawin est ): 13.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.3 Octanol/air (Koa) model: 23.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.1020 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 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 : 996.5 Log Koc: 2.998 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 = 4.256 (BCF = 1.803e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 7.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.473E+006 hours (6.136E+004 days) Half-Life from Model Lake : 1.606E+007 hours (6.694E+005 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.0121 1.17 1000 Water 2.02 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.6 1.3e+004 0 Persistence Time: 4.33e+003 hr
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