Try beta.chemspider
5-Nitroso-1,2-dihydro-2,4,6-pyrimidinetriamine
C1(NC(=C(C(=N1)N)N=O)N)N
InChI=1S/C4H8N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h4,8H,5,7H2,(H2,6,9)
GEXSWKVDFYCEEI-UHFFFAOYSA-N
CSID:282965, http://www.chemspider.com/Chemical-Structure.282965.html (accessed 17:33, Apr 23, 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) = -2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.72 (Adapted Stein & Brown method) Melting Pt (deg C): 122.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000138 (Modified Grain method) Subcooled liquid VP: 0.00129 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): 1e+006 log Kow used: -2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.94 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1347 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9274 (weeks ) Biowin4 (Primary Survey Model) : 3.7523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3599 Biowin6 (MITI Non-Linear Model): 0.0490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4074 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): 0.172 Pa (0.00129 mm Hg) Log Koa (Koawin est ): 10.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-005 Octanol/air (Koa) model: 0.00475 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00063 Mackay model : 0.00139 Octanol/air (Koa) model: 0.276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.5506 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.252 Min 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): 0.00101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 412.2 Log Koc: 2.615 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: -2.94 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.046E+011 hours (2.102E+010 days) Half-Life from Model Lake : 5.504E+012 hours (2.293E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.42e-008 0.804 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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