Try beta.chemspider
Cyclopentyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cc(c(c(c3)OC)O)OC)C(=O)OC4CCCC4
InChI=1S/C26H33NO6/c1-14-21(25(30)33-16-8-6-7-9-16)22(15-10-19(31-4)24(29)20(11-15)32-5)23-17(27-14)12-26(2,3)13-18(23)28/h10-11,16,22,27,29H,6-9,12-13H2,1-5H3
PMNNSKHIMNIYRO-UHFFFAOYSA-N
CSID:2147646, http://www.chemspider.com/Chemical-Structure.2147646.html (accessed 15:17, May 22, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.97 (Adapted Stein & Brown method) Melting Pt (deg C): 246.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-013 (Modified Grain method) Subcooled liquid VP: 3.58E-011 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): 1.789 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.758E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -15.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1159 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9878 (months ) Biowin4 (Primary Survey Model) : 3.4125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5135 Biowin6 (MITI Non-Linear Model): 0.0990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4549 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): 4.77E-009 Pa (3.58E-011 mm Hg) Log Koa (Koawin est ): 20.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 628 Octanol/air (Koa) model: 8.11E+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 = 358.3431 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.491 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.504E+004 Log Koc: 4.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.811 (BCF = 646.5) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.646E+014 hours (1.936E+013 days) Half-Life from Model Lake : 5.068E+015 hours (2.112E+014 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 4.83e-007 0.463 1000 Water 7.54 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 8.55 1.3e+004 0 Persistence Time: 3.13e+003 hr
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