Try beta.chemspider
3-(2,3-Dichlorophenyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
c1cc(c(c(c1)Cl)Cl)n2c(=O)c3c(ccs3)[nH]c2=S
InChI=1S/C12H6Cl2N2OS2/c13-6-2-1-3-8(9(6)14)16-11(17)10-7(4-5-19-10)15-12(16)18/h1-5H,(H,15,18)
YKSABKBAYMEAIR-UHFFFAOYSA-N
CSID:3487585, http://www.chemspider.com/Chemical-Structure.3487585.html (accessed 10:42, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.44 (Adapted Stein & Brown method) Melting Pt (deg C): 221.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-011 (Modified Grain method) Subcooled liquid VP: 9.35E-009 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): 2.418 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.338E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -7.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6463 Biowin2 (Non-Linear Model) : 0.4220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9500 (months ) Biowin4 (Primary Survey Model) : 3.4529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0394 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5814 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): 1.25E-006 Pa (9.35E-009 mm Hg) Log Koa (Koawin est ): 11.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 0.212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.6112 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.3 Log Koc: 2.381 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 = 2.486 (BCF = 306) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+006 hours (1.135E+005 days) Half-Life from Model Lake : 2.972E+007 hours (1.238E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0298 1.33 1000 Water 12.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 5.13 1.3e+004 0 Persistence Time: 1.85e+003 hr
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