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8-[(2-Hydroxybenzoyl)amino]octanoate
c1ccc(c(c1)C(=NCCCCCCCC(=O)[O-])O)O
InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)/p-1
NJEKDCUDSORUJA-UHFFFAOYSA-M
CSID:21235650, http://www.chemspider.com/Chemical-Structure.21235650.html (accessed 19:13, Aug 2, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.21 (Adapted Stein & Brown method) Melting Pt (deg C): 190.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-011 (Modified Grain method) Subcooled liquid VP: 2.61E-009 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): 82.81 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1915.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.126E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -14.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8031 Biowin2 (Non-Linear Model) : 0.6442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0029 (weeks ) Biowin4 (Primary Survey Model) : 3.8700 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5053 Biowin6 (MITI Non-Linear Model): 0.3945 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9038 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.48E-007 Pa (2.61E-009 mm Hg) Log Koa (Koawin est ): 18.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62 Octanol/air (Koa) model: 6.53E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8573 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 289.9 Log Koc: 2.462 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: 3.82 (estimated) Volatilization from Water: Henry LC: 6.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.612E+013 hours (6.717E+011 days) Half-Life from Model Lake : 1.759E+014 hours (7.328E+012 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 4.52e-007 5.15 1000 Water 15.8 360 1000 Soil 82.8 720 1000 Sediment 1.37 3.24e+003 0 Persistence Time: 792 hr
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