Try beta.chemspider
4-(3-Hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cccc(c3)O)C(=O)N4CCCCC4
InChI=1S/C24H30N2O3/c1-15-20(23(29)26-10-5-4-6-11-26)21(16-8-7-9-17(27)12-16)22-18(25-15)13-24(2,3)14-19(22)28/h7-9,12,21,25,27H,4-6,10-11,13-14H2,1-3H3
HEMGIHYQZYPFOE-UHFFFAOYSA-N
CSID:2410344, http://www.chemspider.com/Chemical-Structure.2410344.html (accessed 11:37, May 13, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.58 (Adapted Stein & Brown method) Melting Pt (deg C): 239.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-013 (Modified Grain method) Subcooled liquid VP: 9.05E-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): 9.926 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1597.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.275E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9171 Biowin2 (Non-Linear Model) : 0.6265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0445 (months ) Biowin4 (Primary Survey Model) : 3.3228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1104 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7418 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): 1.21E-008 Pa (9.05E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 249 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.7883 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.874 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 2.438E+005 Log Koc: 5.387 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.098 (BCF = 125.3) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 2.27E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.112E+010 hours (2.13E+009 days) Half-Life from Model Lake : 5.577E+011 hours (2.324E+010 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.00156 0.649 1000 Water 9.41 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.12 1.3e+004 0 Persistence Time: 2.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight