Try beta.chemspider
3-{[4-(Isobutoxycarbonyl)phenyl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CC(C)COC(=O)c1ccc(cc1)NC(=O)C2C3CCC(C3)C2C(=O)O
InChI=1S/C20H25NO5/c1-11(2)10-26-20(25)12-5-7-15(8-6-12)21-18(22)16-13-3-4-14(9-13)17(16)19(23)24/h5-8,11,13-14,16-17H,3-4,9-10H2,1-2H3,(H,21,22)(H,23,24)
QMONODGLYWIECW-UHFFFAOYSA-N
CSID:2157524, http://www.chemspider.com/Chemical-Structure.2157524.html (accessed 22:28, Apr 28, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.48 (Adapted Stein & Brown method) Melting Pt (deg C): 228.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-011 (Modified Grain method) Subcooled liquid VP: 3.86E-009 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): 1.816 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.615E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0335 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8555 (weeks ) Biowin4 (Primary Survey Model) : 4.1491 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4358 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2561 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): 5.15E-007 Pa (3.86E-009 mm Hg) Log Koa (Koawin est ): 17.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83 Octanol/air (Koa) model: 9.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5232 E-12 cm3/molecule-sec Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.456 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 353.8 Log Koc: 2.549 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec Kb Half-Life at pH 8: 1.067 years Kb Half-Life at pH 7: 10.671 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 7.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.508E+012 hours (6.284E+010 days) Half-Life from Model Lake : 1.645E+013 hours (6.855E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.36e-006 10.9 1000 Water 15.6 360 1000 Soil 82.1 720 1000 Sediment 2.31 3.24e+003 0 Persistence Time: 799 hr
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