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7-Chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide
CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
AGMMTXLNIQSRCG-UHFFFAOYSA-N
CSID:6068, http://www.chemspider.com/Chemical-Structure.6068.html (accessed 09:57, Apr 26, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.11 (Adapted Stein & Brown method) Melting Pt (deg C): 213.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-011 (Modified Grain method) MP (exp database): 251 deg C Subcooled liquid VP: 2.43E-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): 502.3 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 150 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24339 mg/L Wat Sol (Exper. database match) = 150.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.406E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -11.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4036 Biowin2 (Non-Linear Model) : 0.0881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1631 (months ) Biowin4 (Primary Survey Model) : 3.3614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0960 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6169 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): 3.24E-006 Pa (2.43E-008 mm Hg) Log Koa (Koawin est ): 11.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.926 Octanol/air (Koa) model: 0.214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6504 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.03 Log Koc: 1.924 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 = 0.500 (BCF = 3.162) log Kow used: 0.16 (estimated) Volatilization from Water: Henry LC: 4.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+010 hours (1.025E+009 days) Half-Life from Model Lake : 2.684E+011 hours (1.119E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.81e-005 2.48 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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