Try beta.chemspider
Cyclooctyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
Cc1c2c([nH]c1C(=O)OC3CCCCCCC3)CC(CC2=O)c4ccc(cc4)N(C)C
InChI=1S/C26H34N2O3/c1-17-24-22(27-25(17)26(30)31-21-9-7-5-4-6-8-10-21)15-19(16-23(24)29)18-11-13-20(14-12-18)28(2)3/h11-14,19,21,27H,4-10,15-16H2,1-3H3
CPZXMYOGSDRNSZ-UHFFFAOYSA-N
CSID:12557123, http://www.chemspider.com/Chemical-Structure.12557123.html (accessed 11:04, May 12, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.70 (Adapted Stein & Brown method) Melting Pt (deg C): 235.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-012 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.002667 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -10.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6861 Biowin2 (Non-Linear Model) : 0.5357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9037 (months ) Biowin4 (Primary Survey Model) : 2.9512 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0116 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4953 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): 2.09E-007 Pa (1.57E-009 mm Hg) Log Koa (Koawin est ): 17.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.3 Octanol/air (Koa) model: 1.64E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.5696 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.613E+004 Log Koc: 4.983 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.056E-002 L/mol-sec Kb Half-Life at pH 8: 2.079 years Kb Half-Life at pH 7: 20.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.797 (BCF = 6271) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 3.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.858E+009 hours (1.607E+008 days) Half-Life from Model Lake : 4.208E+010 hours (1.753E+009 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.000584 1.12 1000 Water 1.33 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 5.98e+003 hr
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