Try beta.chemspider
2-[3-(4-Chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N,N-dipropylacetamide
CCCN(CCC)C(=O)Cn1c2c(c3c(s2)CCCCC3)c(=O)n(c1=O)c4ccc(cc4)Cl
InChI=1S/C25H30ClN3O3S/c1-3-14-27(15-4-2)21(30)16-28-24-22(19-8-6-5-7-9-20(19)33-24)23(31)29(25(28)32)18-12-10-17(26)11-13-18/h10-13H,3-9,14-16H2,1-2H3
HXZRQEIZQKGBQJ-UHFFFAOYSA-N
CSID:13120488, http://www.chemspider.com/Chemical-Structure.13120488.html (accessed 04:09, May 18, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.85 (Adapted Stein & Brown method) Melting Pt (deg C): 295.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-016 (Modified Grain method) Subcooled liquid VP: 6.93E-013 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): 0.07022 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.210E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5429 Biowin2 (Non-Linear Model) : 0.0375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8598 (months ) Biowin4 (Primary Survey Model) : 3.1837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2276 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1450 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): 9.24E-011 Pa (6.93E-013 mm Hg) Log Koa (Koawin est ): 14.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+004 Octanol/air (Koa) model: 185 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 = 116.2866 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 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 : 7.846E+004 Log Koc: 4.895 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 = 2.983 (BCF = 962.1) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.599E+008 hours (2.75E+007 days) Half-Life from Model Lake : 7.199E+009 hours (3E+008 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.0136 0.589 1000 Water 10.3 1.44e+003 1000 Soil 70.4 2.88e+003 1000 Sediment 19.3 1.3e+004 0 Persistence Time: 2.01e+003 hr
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