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6,7-Dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione
C1Cc2c([nH]c(=O)[nH]c2=O)C1
InChI=1S/C7H8N2O2/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
UPLURGSDLNKCSU-UHFFFAOYSA-N
CSID:200995, http://www.chemspider.com/Chemical-Structure.200995.html (accessed 20:35, 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) = 0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.34 (Adapted Stein & Brown method) Melting Pt (deg C): 168.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 6.16E-006 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): 2.254e+004 log Kow used: 0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2561.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.812E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8629 (weeks ) Biowin4 (Primary Survey Model) : 3.6282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3187 Biowin6 (MITI Non-Linear Model): 0.2392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4760 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): 0.000821 Pa (6.16E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00365 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.226 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4748 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.33 Log Koc: 1.496 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: 0.61 (estimated) Volatilization from Water: Henry LC: 1.81E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.986E+008 hours (1.661E+007 days) Half-Life from Model Lake : 4.348E+009 hours (1.812E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.87e-005 2.66 1000 Water 37 360 1000 Soil 63 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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