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1-[2-Hydroxy-3-(2-nitro-1H-imidazol-1-yl)propyl]-3-piperidinol
c1cn(c(n1)[N+](=O)[O-])CC(CN2CCCC(C2)O)O
InChI=1S/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)19/h3,5,9-10,16-17H,1-2,4,6-8H2
NZLBVURLEKAMKZ-UHFFFAOYSA-N
CSID:118071, http://www.chemspider.com/Chemical-Structure.118071.html (accessed 12:12, Apr 24, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.01 (Adapted Stein & Brown method) Melting Pt (deg C): 195.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method) Subcooled liquid VP: 8.8E-010 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): 2.976e+005 log Kow used: -0.70 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.697E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -13.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4260 Biowin2 (Non-Linear Model) : 0.0347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4974 (weeks-months) Biowin4 (Primary Survey Model) : 3.3203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1138 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9326 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): 1.17E-007 Pa (8.8E-010 mm Hg) Log Koa (Koawin est ): 13.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 3.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3515 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.70 (estimated) Volatilization from Water: Henry LC: 3.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.526E+012 hours (1.053E+011 days) Half-Life from Model Lake : 2.756E+013 hours (1.148E+012 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 7e-006 2.02 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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