3-(3,4-Dimethylphenyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
Cc1ccc(cc1C)n2c(=O)c3c(ccs3)[nH]c2=S
InChI=1S/C14H12N2OS2/c1-8-3-4-10(7-9(8)2)16-13(17)12-11(5-6-19-12)15-14(16)18/h3-7H,1-2H3,(H,15,18)
ZBXZYKCIJMJLKI-UHFFFAOYSA-N
CSID:3811832, http://www.chemspider.com/Chemical-Structure.3811832.html (accessed 21:26, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.24 (Adapted Stein & Brown method) Melting Pt (deg C): 214.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-010 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 6.156 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -7.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1399 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3038 (weeks-months) Biowin4 (Primary Survey Model) : 3.7055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2315 Biowin6 (MITI Non-Linear Model): 0.0566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5204 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): 2.85E-006 Pa (2.14E-008 mm Hg) Log Koa (Koawin est ): 11.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 0.0604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.4 Log Koc: 2.372 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 = 2.336 (BCF = 216.8) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 8.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+006 hours (4.789E+004 days) Half-Life from Model Lake : 1.254E+007 hours (5.225E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0449 1.28 1000 Water 16.1 900 1000 Soil 80.6 1.8e+003 1000 Sediment 3.29 8.1e+003 0 Persistence Time: 1.18e+003 hr
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