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1,3-Dibutyl-5-(diaminomethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCCCN1C(=O)C(=C(N)N)C(=O)N(C1=O)CCCC
InChI=1S/C13H22N4O3/c1-3-5-7-16-11(18)9(10(14)15)12(19)17(13(16)20)8-6-4-2/h3-8,14-15H2,1-2H3
KTVAHYZLKKQAOW-UHFFFAOYSA-N
CSID:9487060, http://www.chemspider.com/Chemical-Structure.9487060.html (accessed 17:14, Jun 17, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.39 (Adapted Stein & Brown method) Melting Pt (deg C): 230.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.89E-009 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): 1.119e+004 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9873e+005 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 : 1.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.910E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -15.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1376 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2208 (weeks ) Biowin4 (Primary Survey Model) : 4.0651 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2361 Biowin6 (MITI Non-Linear Model): 0.0272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5520 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): 3.85E-007 Pa (2.89E-009 mm Hg) Log Koa (Koawin est ): 15.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79 Octanol/air (Koa) model: 596 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7296 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.014 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 404.8 Log Koc: 2.607 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: 0.17 (estimated) Volatilization from Water: Henry LC: 1.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.603E+013 hours (2.751E+012 days) Half-Life from Model Lake : 7.203E+014 hours (3.001E+013 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 1.64e-007 3.93 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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