1-(1,3-Dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro-2,4(1H,3H)-quinazolinedione
CC(CO)C(O)On1c2c(c(=O)[nH]c1=O)CCCC2
InChI=1S/C12H18N2O5/c1-7(6-15)11(17)19-14-9-5-3-2-4-8(9)10(16)13-12(14)18/h7,11,15,17H,2-6H2,1H3,(H,13,16,18)
MQUAROFWJCQPPG-UHFFFAOYSA-N
CSID:115743, http://www.chemspider.com/Chemical-Structure.115743.html (accessed 09:37, Nov 29, 2023)
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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.57 (Adapted Stein & Brown method) Melting Pt (deg C): 233.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 2.26E-012 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): 883.3 log Kow used: 0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.154E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -13.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9363 Biowin2 (Non-Linear Model) : 0.8032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9218 (weeks ) Biowin4 (Primary Survey Model) : 3.7167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2577 Biowin6 (MITI Non-Linear Model): 0.1117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2363 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): 3.01E-010 Pa (2.26E-012 mm Hg) Log Koa (Koawin est ): 13.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+003 Octanol/air (Koa) model: 2.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.0302 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 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 : 10 Log Koc: 1.000 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: 0.00 (estimated) Volatilization from Water: Henry LC: 2.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.297E+011 hours (1.79E+010 days) Half-Life from Model Lake : 4.688E+012 hours (1.953E+011 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 0.0172 0.282 1000 Water 42.2 360 1000 Soil 57.7 720 1000 Sediment 0.078 3.24e+003 0 Persistence Time: 451 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight