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3-(2,5-Dimethylphenyl)-6-phenyl-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
Cc1ccc(c(c1)n2c(=O)c3c(cc(s3)c4ccccc4)[nH]c2=S)C
InChI=1S/C20H16N2OS2/c1-12-8-9-13(2)16(10-12)22-19(23)18-15(21-20(22)24)11-17(25-18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,24)
GKJVFPKOROGQFP-UHFFFAOYSA-N
CSID:1765272, http://www.chemspider.com/Chemical-Structure.1765272.html (accessed 00:49, Jul 7, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.48 (Adapted Stein & Brown method) Melting Pt (deg C): 260.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 0.06769 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1616e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.197E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -8.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2318 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1576 (months ) Biowin4 (Primary Survey Model) : 3.6006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0379 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6839 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): 8.47E-009 Pa (6.35E-011 mm Hg) Log Koa (Koawin est ): 14.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 46.3 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 = 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8892 Log Koc: 3.949 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 = 3.694 (BCF = 4947) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 6.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.683E+007 hours (7.014E+005 days) Half-Life from Model Lake : 1.836E+008 hours (7.652E+006 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0171 1.28 1000 Water 4.17 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 52.4 1.3e+004 0 Persistence Time: 3.34e+003 hr
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