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3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCl
InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
HWFSVCPXNLEACG-UHFFFAOYSA-N
CSID:71105, http://www.chemspider.com/Chemical-Structure.71105.html (accessed 23:30, May 9, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.12 (Adapted Stein & Brown method) Melting Pt (deg C): 187.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 6.14E-007 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): 1059 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.433E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5292 Biowin2 (Non-Linear Model) : 0.1157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5295 (weeks-months) Biowin4 (Primary Survey Model) : 3.4230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4917 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): 8.19E-005 Pa (6.14E-007 mm Hg) Log Koa (Koawin est ): 10.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0366 Octanol/air (Koa) model: 0.00601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.57 Mackay model : 0.746 Octanol/air (Koa) model: 0.325 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7017 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.04 Log Koc: 1.448 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 = 0.641 (BCF = 4.373) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 5.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+007 hours (6.66E+005 days) Half-Life from Model Lake : 1.744E+008 hours (7.266E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00162 6.31 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.29e+003 hr
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