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6-(Ethylamino)-3-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione
CCNc1c(c(=O)n(c(=O)[nH]1)C)N=O
InChI=1S/C7H10N4O3/c1-3-8-5-4(10-14)6(12)11(2)7(13)9-5/h8H,3H2,1-2H3,(H,9,13)
BZGNKFHJFWWTJD-UHFFFAOYSA-N
CSID:2361982, http://www.chemspider.com/Chemical-Structure.2361982.html (accessed 07:07, Apr 24, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.93 (Adapted Stein & Brown method) Melting Pt (deg C): 168.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-007 (Modified Grain method) Subcooled liquid VP: 6.31E-006 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): 7761 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69278 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 : 4.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.056E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -9.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.7866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7857 (weeks ) Biowin4 (Primary Survey Model) : 3.6051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2061 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8802 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): 0.000841 Pa (6.31E-006 mm Hg) Log Koa (Koawin est ): 9.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00357 Octanol/air (Koa) model: 0.000287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.114 Mackay model : 0.222 Octanol/air (Koa) model: 0.0225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7271 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.552 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): 0.168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.58 Log Koc: 1.713 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: -0.64 (estimated) Volatilization from Water: Henry LC: 4.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+008 hours (7.17E+006 days) Half-Life from Model Lake : 1.877E+009 hours (7.821E+007 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 0.000131 3.04 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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