Try beta.chemspider
3-{[2-(Methoxycarbonyl)phenyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid
CC1(C(CCC1(C)C(=O)O)C(=O)Nc2ccccc2C(=O)OC)C
InChI=1S/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(22)23)14(20)19-13-8-6-5-7-11(13)15(21)24-4/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,22,23)
TVQTWEZLNOFBGS-UHFFFAOYSA-N
CSID:2153946, http://www.chemspider.com/Chemical-Structure.2153946.html (accessed 03:45, Apr 26, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.11 (Adapted Stein & Brown method) Melting Pt (deg C): 214.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-010 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 2.939 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 428.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.090E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -13.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6780 Biowin2 (Non-Linear Model) : 0.9040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4888 (weeks-months) Biowin4 (Primary Survey Model) : 3.8798 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5935 Biowin6 (MITI Non-Linear Model): 0.2824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9422 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): 2.88E-006 Pa (2.16E-008 mm Hg) Log Koa (Koawin est ): 17.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 6.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4092 E-12 cm3/molecule-sec Half-Life = 1.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.82 Log Koc: 1.902 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 9.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+012 hours (4.704E+010 days) Half-Life from Model Lake : 1.231E+013 hours (5.131E+011 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 4.04e-007 24.7 1000 Water 10.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.64 8.1e+003 0 Persistence Time: 1.89e+003 hr
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