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- 2 of 2 defined stereocentres
(4aS,8aS)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amine
O=NC=1N[C@@H]2NCCN[C@H]2NC=1NO
InChI=1S/C6H12N6O2/c13-11-5-6(12-14)10-4-3(9-5)7-1-2-8-4/h3-4,7-11,13H,1-2H2/t3-,4-/m0/s1
QWTNNLUVTUFEBL-IMJSIDKUSA-N
CSID:5495268, http://www.chemspider.com/Chemical-Structure.5495268.html (accessed 10:16, May 13, 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) = -4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.53 (Adapted Stein & Brown method) Melting Pt (deg C): 161.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 1e+006 log Kow used: -4.69 (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 : 3.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.662E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.69 (KowWin est) Log Kaw used: -12.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2676 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8545 (weeks ) Biowin4 (Primary Survey Model) : 3.7320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3140 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3841 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): 4.68E-005 Pa (3.51E-007 mm Hg) Log Koa (Koawin est ): 8.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0641 Octanol/air (Koa) model: 3.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.837 Octanol/air (Koa) model: 0.00262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 763.3890 E-12 cm3/molecule-sec Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.088 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): 0.768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 638.3 Log Koc: 2.805 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: -4.69 (estimated) Volatilization from Water: Henry LC: 3.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.215E+011 hours (9.229E+009 days) Half-Life from Model Lake : 2.416E+012 hours (1.007E+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 3.43e-007 0.336 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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