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2-[(4-Hydroxyphenyl)carbamoyl]cyclohexanecarboxylic acid
c1cc(ccc1NC(=O)C2CCCCC2C(=O)O)O
InChI=1S/C14H17NO4/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12,16H,1-4H2,(H,15,17)(H,18,19)
UCYXPFHHACUOEX-UHFFFAOYSA-N
CSID:3224706, http://www.chemspider.com/Chemical-Structure.3224706.html (accessed 17:40, Aug 6, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.03 (Adapted Stein & Brown method) Melting Pt (deg C): 204.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 678.8 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.635E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -15.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0208 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9841 (weeks ) Biowin4 (Primary Survey Model) : 4.0986 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4375 Biowin6 (MITI Non-Linear Model): 0.1980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2472 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 17.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 3.63E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9946 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.7 Log Koc: 2.110 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: 1.72 (estimated) Volatilization from Water: Henry LC: 8.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+014 hours (4.56E+012 days) Half-Life from Model Lake : 1.194E+015 hours (4.975E+013 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 2.04e-008 7.13 1000 Water 26.2 360 1000 Soil 73.7 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 677 hr
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