Try beta.chemspider
N-(4-Bromo-2,3-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
Cc1c(c(ccc1NC(=O)Cn2cnc3c(c2=O)c4c(s3)CCCC4)Br)C
InChI=1S/C20H20BrN3O2S/c1-11-12(2)15(8-7-14(11)21)23-17(25)9-24-10-22-19-18(20(24)26)13-5-3-4-6-16(13)27-19/h7-8,10H,3-6,9H2,1-2H3,(H,23,25)
OBRXWPMVVYGKBW-UHFFFAOYSA-N
CSID:1078526, http://www.chemspider.com/Chemical-Structure.1078526.html (accessed 03:41, Apr 27, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.30 (Adapted Stein & Brown method) Melting Pt (deg C): 268.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-014 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 3 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.593E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -8.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9543 Biowin2 (Non-Linear Model) : 0.8219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8186 (months ) Biowin4 (Primary Survey Model) : 3.3240 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0444 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6487 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): 3.08E-009 Pa (2.31E-011 mm Hg) Log Koa (Koawin est ): 11.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 974 Octanol/air (Koa) model: 0.122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9472 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 2.682E+004 Log Koc: 4.428 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 = 1.752 (BCF = 56.43) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 7.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654E+007 hours (6.89E+005 days) Half-Life from Model Lake : 1.804E+008 hours (7.517E+006 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.0174 0.591 1000 Water 15.2 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.589 1.3e+004 0 Persistence Time: 1.57e+003 hr
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