Try beta.chemspider
Isopropyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccccc3)c4ccc(cc4)O)C(=O)OC(C)C
InChI=1S/C26H27NO4/c1-15(2)31-26(30)23-16(3)27-21-13-19(17-7-5-4-6-8-17)14-22(29)25(21)24(23)18-9-11-20(28)12-10-18/h4-12,15,19,24,27-28H,13-14H2,1-3H3
SNMZPUBFKFAOLY-UHFFFAOYSA-N
CSID:2138804, http://www.chemspider.com/Chemical-Structure.2138804.html (accessed 12:37, Aug 1, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.43 (Adapted Stein & Brown method) Melting Pt (deg C): 239.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-013 (Modified Grain method) Subcooled liquid VP: 9.14E-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): 14.31 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.899 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 : 4.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.689E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2369 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3474 (weeks-months) Biowin4 (Primary Survey Model) : 3.4029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0735 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5740 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): 1.22E-008 Pa (9.14E-011 mm Hg) Log Koa (Koawin est ): 19.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 246 Octanol/air (Koa) model: 3.81E+006 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 = 203.1283 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs 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 : 3.128E+005 Log Koc: 5.495 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.735 (BCF = 542.9) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.635E+013 hours (1.098E+012 days) Half-Life from Model Lake : 2.875E+014 hours (1.198E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 4.85e-006 0.643 1000 Water 10.1 900 1000 Soil 83 1.8e+003 1000 Sediment 6.92 8.1e+003 0 Persistence Time: 1.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight