Try beta.chemspider
2-(1-Piperazinylcarbonyl)benzoic acid
c1ccc(c(c1)C(=O)N2CCNCC2)C(=O)O
InChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
FZYJHCSEASCMOO-UHFFFAOYSA-N
CSID:2041165, http://www.chemspider.com/Chemical-Structure.2041165.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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.45 (Adapted Stein & Brown method) Melting Pt (deg C): 175.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-008 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 2864 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7744e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.803E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -14.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1769 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7396 (weeks-months) Biowin4 (Primary Survey Model) : 3.7662 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6639 Biowin6 (MITI Non-Linear Model): 0.5587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1507 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 14.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 92.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7933 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.25 Log Koc: 1.535 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: -0.36 (estimated) Volatilization from Water: Henry LC: 2.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.155E+013 hours (1.315E+012 days) Half-Life from Model Lake : 3.442E+014 hours (1.434E+013 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 5.57e-010 2.34 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 977 hr
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