Try beta.chemspider
2-[4-(Dimethylamino)-2-hydroxybenzoyl]benzoic acid
CN(C)c1ccc(c(c1)O)C(=O)c2ccccc2C(=O)O
InChI=1S/C16H15NO4/c1-17(2)10-7-8-13(14(18)9-10)15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,1-2H3,(H,20,21)
GLELQLHCSRTFFD-UHFFFAOYSA-N
CSID:570045, http://www.chemspider.com/Chemical-Structure.570045.html (accessed 16:08, May 21, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.67 (Adapted Stein & Brown method) Melting Pt (deg C): 192.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-010 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 59.58 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3518.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.948E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -11.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7060 Biowin2 (Non-Linear Model) : 0.4043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4357 (weeks-months) Biowin4 (Primary Survey Model) : 3.1733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3958 Biowin6 (MITI Non-Linear Model): 0.1297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1115 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): 7.19E-006 Pa (5.39E-008 mm Hg) Log Koa (Koawin est ): 14.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 47.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1896 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.19 Log Koc: 1.870 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: 2.81 (estimated) Volatilization from Water: Henry LC: 8.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.215E+010 hours (5.062E+008 days) Half-Life from Model Lake : 1.325E+011 hours (5.522E+009 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 1.41e-005 1.26 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight