Try beta.chemspider
1,3-Dinitrosotetrahydro-2(1H)-pyrimidinone
C1CN(C(=O)N(C1)N=O)N=O
InChI=1S/C4H6N4O3/c9-4-7(5-10)2-1-3-8(4)6-11/h1-3H2
WKEAUHFRZXVBOB-UHFFFAOYSA-N
CSID:221970, http://www.chemspider.com/Chemical-Structure.221970.html (accessed 13:04, Apr 25, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.31 (Adapted Stein & Brown method) Melting Pt (deg C): 77.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0197 (Modified Grain method) Subcooled liquid VP: 0.0623 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): 1.184e+004 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.462E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -9.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6723 Biowin2 (Non-Linear Model) : 0.6821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8498 (weeks ) Biowin4 (Primary Survey Model) : 3.6196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3009 Biowin6 (MITI Non-Linear Model): 0.2093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4760 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): 8.31 Pa (0.0623 mm Hg) Log Koa (Koawin est ): 10.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E-007 Octanol/air (Koa) model: 0.00302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-005 Mackay model : 2.89E-005 Octanol/air (Koa) model: 0.195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8334 E-12 cm3/molecule-sec Half-Life = 0.987 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184.6 Log Koc: 2.266 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: 0.90 (estimated) Volatilization from Water: Henry LC: 1.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.66E+007 hours (1.942E+006 days) Half-Life from Model Lake : 5.083E+008 hours (2.118E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000357 23.7 1000 Water 35.3 360 1000 Soil 64.6 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 604 hr
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