1-Benzyl-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
c1ccc(cc1)Cn2c3c(c(=O)[nH]c2=O)CN(CN3)C4CCCCC4
InChI=1S/C19H24N4O2/c24-18-16-12-22(15-9-5-2-6-10-15)13-20-17(16)23(19(25)21-18)11-14-7-3-1-4-8-14/h1,3-4,7-8,15,20H,2,5-6,9-13H2,(H,21,24,25)
XRWMJCUYYDYCEP-UHFFFAOYSA-N
CSID:1171745, http://www.chemspider.com/Chemical-Structure.1171745.html (accessed 23:36, Apr 16, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.16 (Adapted Stein & Brown method) Melting Pt (deg C): 263.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-013 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 108.9 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1198.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.566E-016 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) : 0.6621 Biowin2 (Non-Linear Model) : 0.2425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2385 (months ) Biowin4 (Primary Survey Model) : 3.1168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2163 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1284 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): 6.03E-009 Pa (4.52E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 498 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.3633 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.765 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 5597 Log Koc: 3.748 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 = 0.934 (BCF = 8.597) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 4.57E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.366E+012 hours (9.858E+010 days) Half-Life from Model Lake : 2.581E+013 hours (1.075E+012 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.00011 0.891 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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