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4-Chloro-2-{[(4-cyclohexylphenoxy)acetyl]amino}benzoic acid
c1cc(ccc1C2CCCCC2)OCC(=O)Nc3cc(ccc3C(=O)O)Cl
InChI=1S/C21H22ClNO4/c22-16-8-11-18(21(25)26)19(12-16)23-20(24)13-27-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26)
KJDVZCHWSBJHKF-UHFFFAOYSA-N
CSID:3128243, http://www.chemspider.com/Chemical-Structure.3128243.html (accessed 05:32, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.06 (Adapted Stein & Brown method) Melting Pt (deg C): 249.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method) Subcooled liquid VP: 2.75E-010 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): 0.002675 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33332 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 : 5.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.927E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -12.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9541 Biowin2 (Non-Linear Model) : 0.9685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0361 (months ) Biowin4 (Primary Survey Model) : 3.3446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4591 Biowin6 (MITI Non-Linear Model): 0.1792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0139 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): 3.67E-008 Pa (2.75E-010 mm Hg) Log Koa (Koawin est ): 19.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 81.8 Octanol/air (Koa) model: 1.61E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9048 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3685 Log Koc: 3.566 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 = 1.000 (BCF = 10) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 5.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+011 hours (8.488E+009 days) Half-Life from Model Lake : 2.222E+012 hours (9.26E+010 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 6.79e-005 5.85 1000 Water 1.25 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.15e+003 hr
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