- 1 of 1 defined stereocentres
(2S)-2-Nitrobutane
CC[C@H](C)[N+](=O)[O-]
InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m0/s1
SUGZATOHBPXTDV-BYPYZUCNSA-N
CSID:553718, http://www.chemspider.com/Chemical-Structure.553718.html (accessed 13:29, Mar 28, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.64 (Adapted Stein & Brown method) Melting Pt (deg C): 132.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 1.706e+005 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8014.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.241E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6980 Biowin2 (Non-Linear Model) : 0.8220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9691 (weeks ) Biowin4 (Primary Survey Model) : 3.6975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3927 Biowin6 (MITI Non-Linear Model): 0.5357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0994 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): 0.000448 Pa (3.36E-006 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0067 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.195 Mackay model : 0.349 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6750 E-12 cm3/molecule-sec Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.421 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.1 Log Koc: 2.191 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: -0.21 (estimated) Volatilization from Water: Henry LC: 5.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+010 hours (4.551E+008 days) Half-Life from Model Lake : 1.192E+011 hours (4.965E+009 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 1.64e-006 10.8 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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