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1-[2-(Methylsulfonyl)-4-nitrophenyl]-3-piperidinecarboxylic acid
CS(=O)(=O)c1cc(ccc1N2CCCC(C2)C(=O)O)[N+](=O)[O-]
InChI=1S/C13H16N2O6S/c1-22(20,21)12-7-10(15(18)19)4-5-11(12)14-6-2-3-9(8-14)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
DQUWWFQIHPTLKY-UHFFFAOYSA-N
CSID:21328497, http://www.chemspider.com/Chemical-Structure.21328497.html (accessed 20:08, May 10, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.17 (Adapted Stein & Brown method) Melting Pt (deg C): 210.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-010 (Modified Grain method) Subcooled liquid VP: 3.64E-008 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): 245.5 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7604.3 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 : 6.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.881E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -13.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1536 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4138 (weeks-months) Biowin4 (Primary Survey Model) : 3.3632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2395 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0725 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): 4.85E-006 Pa (3.64E-008 mm Hg) Log Koa (Koawin est ): 15.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.618 Octanol/air (Koa) model: 631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8922 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.93 Log Koc: 1.643 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: 1.80 (estimated) Volatilization from Water: Henry LC: 6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+012 hours (7.367E+010 days) Half-Life from Model Lake : 1.929E+013 hours (8.037E+011 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.16e-007 8.05 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.32e+003 hr
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