Try beta.chemspider
2-[(2,3-Dimethylphenyl)carbamoyl]benzoic acid
Cc1cccc(c1C)NC(=O)c2ccccc2C(=O)O
InChI=1S/C16H15NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
NANJTVUHWVLWBC-UHFFFAOYSA-N
CSID:89208, http://www.chemspider.com/Chemical-Structure.89208.html (accessed 14:03, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.12 (Adapted Stein & Brown method) Melting Pt (deg C): 205.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-010 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 79.46 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.115 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 : 2.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.813E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -11.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1157 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4880 (weeks-months) Biowin4 (Primary Survey Model) : 3.5353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5550 Biowin6 (MITI Non-Linear Model): 0.3864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8778 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): 9.2E-006 Pa (6.9E-008 mm Hg) Log Koa (Koawin est ): 14.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.326 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0125 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.74 Log Koc: 1.948 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: 2.77 (estimated) Volatilization from Water: Henry LC: 2.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.213E+010 hours (1.339E+009 days) Half-Life from Model Lake : 3.505E+011 hours (1.461E+010 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 4.33e-006 6.26 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.194 8.1e+003 0 Persistence Time: 1.73e+003 hr
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