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3-Cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione
C1CCC(CC1)n2c(=O)c3c([nH]c2=O)CCC3
InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
ZTMKADLOSYKWCA-UHFFFAOYSA-N
CSID:15699, http://www.chemspider.com/Chemical-Structure.15699.html (accessed 04:17, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.48 (Adapted Stein & Brown method) Melting Pt (deg C): 188.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) MP (exp database): 316 deg C VP (exp database): 1.50E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.13E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 66.64 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 6 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.453 mg/L Wat Sol (Exper. database match) = 6.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-010 atm-m3/mole Group Method: Incomplete Exper Database: 7.71E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.402E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -8.501 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6360 Biowin2 (Non-Linear Model) : 0.4211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6814 (weeks-months) Biowin4 (Primary Survey Model) : 3.5097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0846 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 11.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.0957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5737 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.756 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): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185.8 Log Koc: 2.269 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 = 1.677 (BCF = 47.53) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.71E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.162E+007 hours (4.843E+005 days) Half-Life from Model Lake : 1.268E+008 hours (5.284E+006 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0288 2.22 1000 Water 14.4 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.48e+003 hr
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