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1-(2-Cyano-4-nitrophenyl)-4-piperidinecarboxylic acid
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI=1S/C13H13N3O4/c14-8-10-7-11(16(19)20)1-2-12(10)15-5-3-9(4-6-15)13(17)18/h1-2,7,9H,3-6H2,(H,17,18)
IZRIZZIYBBRYBI-UHFFFAOYSA-N
CSID:6339625, http://www.chemspider.com/Chemical-Structure.6339625.html (accessed 23:02, Jun 3, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.15 (Adapted Stein & Brown method) Melting Pt (deg C): 188.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 5.46E-007 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): 157.8 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.433E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -11.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4859 Biowin2 (Non-Linear Model) : 0.4147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4487 (weeks-months) Biowin4 (Primary Survey Model) : 3.3746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0104 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9930 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): 7.28E-005 Pa (5.46E-007 mm Hg) Log Koa (Koawin est ): 14.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0412 Octanol/air (Koa) model: 28.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.598 Mackay model : 0.767 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.1496 E-12 cm3/molecule-sec Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.05 Log Koc: 1.557 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: 2.08 (estimated) Volatilization from Water: Henry LC: 2.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.87E+010 hours (1.613E+009 days) Half-Life from Model Lake : 4.222E+011 hours (1.759E+010 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 7.16e-007 8.52 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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