Try beta.chemspider
2-Methyl-2-nitro-1-propanol
CC(C)(CO)[N+](=O)[O-]
InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3
MVGJRISPEUZYAQ-UHFFFAOYSA-N
CSID:6202, http://www.chemspider.com/Chemical-Structure.6202.html (accessed 16:06, May 1, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.67 (Adapted Stein & Brown method) Melting Pt (deg C): 23.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0193 (Modified Grain method) MP (exp database): 89.5 deg C BP (exp database): 94 @ 10 mm Hg deg C Subcooled liquid VP: 0.0807 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): 5.419e+004 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.5e+006 mg/L (20 deg C) Exper. Ref: DEWEY,RH & BOLLMEIER,AFJR (1978) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2439e+005 mg/L Wat Sol (Exper. database match) = 3500000.00 Exper. Ref: DEWEY,RH & BOLLMEIER,AFJR (1978) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6656 Biowin2 (Non-Linear Model) : 0.6708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8838 (weeks ) Biowin4 (Primary Survey Model) : 3.6519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6367 Biowin6 (MITI Non-Linear Model): 0.7228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5015 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 10.8 Pa (0.0807 mm Hg) Log Koa (Koawin est ): 6.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79E-007 Octanol/air (Koa) model: 1.21E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.01E-005 Mackay model : 2.23E-005 Octanol/air (Koa) model: 9.66E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7657 E-12 cm3/molecule-sec Half-Life = 13.968 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.166 Log Koc: 0.336 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: -0.14 (estimated) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+005 hours (7396 days) Half-Life from Model Lake : 1.936E+006 hours (8.069E+004 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 0.0839 335 1000 Water 38.7 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 578 hr
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