Try beta.chemspider
- Double-bond stereo
2,2-Dimethyl-5-[(Z)-(methylcarbamoyl)-NNO-azoxy]-5-nitro-1,3-dioxane
O=[N+]([O-])C1([N+](/[O-])=N/C(=O)NC)COC(OC1)(C)C
InChI=1S/C8H14N4O6/c1-7(2)17-4-8(5-18-7,12(15)16)11(14)10-6(13)9-3/h4-5H2,1-3H3,(H,9,13)/b11-10-
RVKMPCMVKHBKEU-KHPPLWFESA-N
CSID:7948695, http://www.chemspider.com/Chemical-Structure.7948695.html (accessed 22:44, May 16, 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) = -4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.93 (Adapted Stein & Brown method) Melting Pt (deg C): 249.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-015 (Modified Grain method) Subcooled liquid VP: 6.28E-013 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: -4.68 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.793E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.68 (KowWin est) Log Kaw used: -22.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4404 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1759 (months ) Biowin4 (Primary Survey Model) : 3.1416 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0986 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2633 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): 8.37E-011 Pa (6.28E-013 mm Hg) Log Koa (Koawin est ): 17.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E+004 Octanol/air (Koa) model: 1.21E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2349 E-12 cm3/molecule-sec Half-Life = 2.526 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -4.68 (estimated) Volatilization from Water: Henry LC: 1.04E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.134E+020 hours (3.806E+019 days) Half-Life from Model Lake : 9.964E+021 hours (4.152E+020 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 2.89e-011 60.6 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight