Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-1-(2-Hydrazino-2-oxoethyl)-2-(3-pyridinyl)piperidinium
O=C(NN)C[NH+]2[C@H](c1cccnc1)CCCC2
InChI=1S/C12H18N4O/c13-15-12(17)9-16-7-2-1-5-11(16)10-4-3-6-14-8-10/h3-4,6,8,11H,1-2,5,7,9,13H2,(H,15,17)/p+1/t11-/m0/s1
AXCHOLYWQTZDPB-NSHDSACASA-O
CSID:5326198, http://www.chemspider.com/Chemical-Structure.5326198.html (accessed 06:19, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.89 (Adapted Stein & Brown method) Melting Pt (deg C): 174.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-008 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 7.083e+004 log Kow used: -0.47 (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 Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.512E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.47 (KowWin est) Log Kaw used: -14.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2762 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2124 (months ) Biowin4 (Primary Survey Model) : 3.2030 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3248 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4004 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): 0.000384 Pa (2.88E-006 mm Hg) Log Koa (Koawin est ): 14.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00781 Octanol/air (Koa) model: 40.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.22 Mackay model : 0.385 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0073 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7205 Log Koc: 3.858 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: -0.47 (estimated) Volatilization from Water: Henry LC: 5.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.778E+013 hours (7.409E+011 days) Half-Life from Model Lake : 1.94E+014 hours (8.083E+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 8.01e-010 2.21 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight