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N-[2-(4-Chlorophenyl)ethyl]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide
Cn1c2ccc(cc2c(=O)n(c1=O)C)S(=O)(=O)NCCc3ccc(cc3)Cl
InChI=1S/C18H18ClN3O4S/c1-21-16-8-7-14(11-15(16)17(23)22(2)18(21)24)27(25,26)20-10-9-12-3-5-13(19)6-4-12/h3-8,11,20H,9-10H2,1-2H3
DDXRAJZDQNSZNN-UHFFFAOYSA-N
CSID:1056541, http://www.chemspider.com/Chemical-Structure.1056541.html (accessed 07:38, Jun 17, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.33 (Adapted Stein & Brown method) Melting Pt (deg C): 265.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-014 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 1.749 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.513E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -11.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4256 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0164 (months ) Biowin4 (Primary Survey Model) : 3.0254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4430 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4891 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): 4.68E-009 Pa (3.51E-011 mm Hg) Log Koa (Koawin est ): 14.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 641 Octanol/air (Koa) model: 59 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 = 18.0391 E-12 cm3/molecule-sec Half-Life = 0.593 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.115 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 : 1607 Log Koc: 3.206 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 = 1.233 (BCF = 17.08) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 3.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.594E+010 hours (1.498E+009 days) Half-Life from Model Lake : 3.921E+011 hours (1.634E+010 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.00844 14.2 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.128 1.3e+004 0 Persistence Time: 2.34e+003 hr
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