2-Hexyl-2-nitro-1,3-propanediol
CCCCCCC(CO)(CO)[N+](=O)[O-]
InChI=1S/C9H19NO4/c1-2-3-4-5-6-9(7-11,8-12)10(13)14/h11-12H,2-8H2,1H3
LCYDLGLFXRGMCV-UHFFFAOYSA-N
CSID:2063867, http://www.chemspider.com/Chemical-Structure.2063867.html (accessed 22:55, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.54 (Adapted Stein & Brown method) Melting Pt (deg C): 109.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-007 (Modified Grain method) Subcooled liquid VP: 5.86E-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): 1413 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28040 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.678E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8918 Biowin2 (Non-Linear Model) : 0.9206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1517 (weeks ) Biowin4 (Primary Survey Model) : 3.9261 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8377 Biowin6 (MITI Non-Linear Model): 0.8843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5520 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): 0.000781 Pa (5.86E-006 mm Hg) Log Koa (Koawin est ): 8.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00384 Octanol/air (Koa) model: 0.000201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.235 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0414 E-12 cm3/molecule-sec Half-Life = 1.519 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (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 = 0.268 (BCF = 1.855) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 5.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+006 hours (6.437E+004 days) Half-Life from Model Lake : 1.685E+007 hours (7.022E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0135 36.5 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 627 hr
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