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6-Amino-1,3-dibutyl-5-nitroso-2,4(1H,3H)-pyrimidinedione
CCCCn1c(c(c(=O)n(c1=O)CCCC)N=O)N
InChI=1S/C12H20N4O3/c1-3-5-7-15-10(13)9(14-19)11(17)16(12(15)18)8-6-4-2/h3-8,13H2,1-2H3
PXMMTJQTHPZPJP-UHFFFAOYSA-N
CSID:342084, http://www.chemspider.com/Chemical-Structure.342084.html (accessed 22:44, May 9, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.37 (Adapted Stein & Brown method) Melting Pt (deg C): 184.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 9.01E-007 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): 873.9 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.228 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 : 1.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -9.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9905 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2273 (weeks ) Biowin4 (Primary Survey Model) : 4.0420 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2445 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3747 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): 0.00012 Pa (9.01E-007 mm Hg) Log Koa (Koawin est ): 10.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 0.468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1946 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.779 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): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1055 Log Koc: 3.023 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 = 0.499 (BCF = 3.155) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.844E+007 hours (2.018E+006 days) Half-Life from Model Lake : 5.284E+008 hours (2.202E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000909 5.37 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 658 hr
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