Try beta.chemspider
1,3-Dimethyl-6-(1-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CC(c1ccccc1)N2Cc3c(n(c(=O)n(c3=O)C)C)NC2
InChI=1S/C16H20N4O2/c1-11(12-7-5-4-6-8-12)20-9-13-14(17-10-20)18(2)16(22)19(3)15(13)21/h4-8,11,17H,9-10H2,1-3H3
PSIVBTHRRPRTQV-UHFFFAOYSA-N
CSID:2200025, http://www.chemspider.com/Chemical-Structure.2200025.html (accessed 18:45, May 1, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.96 (Adapted Stein & Brown method) Melting Pt (deg C): 211.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-010 (Modified Grain method) Subcooled liquid VP: 3.28E-008 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): 4738 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12032 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]: 2.878E-014 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) : 0.6812 Biowin2 (Non-Linear Model) : 0.3612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3271 (weeks-months) Biowin4 (Primary Survey Model) : 3.1746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1610 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7661 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): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.2783 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.817 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): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2561 Log Koc: 3.408 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: 0.48 (estimated) Volatilization from Water: Henry LC: 2.88E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.526E+010 hours (1.469E+009 days) Half-Life from Model Lake : 3.847E+011 hours (1.603E+010 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 1.52e-005 0.955 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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