Try beta.chemspider
1-Phenyl-2,3,6,7,8,8a-hexahydro-4(1H)-quinolinone
O=C3/C1=C/CCCC1N(c2ccccc2)CC3
InChI=1S/C15H17NO/c17-15-10-11-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15/h1-3,6-8,14H,4-5,9-11H2
UWCMQDPPUYBZDK-UHFFFAOYSA-N
CSID:9565431, http://www.chemspider.com/Chemical-Structure.9565431.html (accessed 01:58, Jul 4, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.32 (Adapted Stein & Brown method) Melting Pt (deg C): 115.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000137 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): 78.49 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.630E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -5.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5690 Biowin2 (Non-Linear Model) : 0.2505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 3.2145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2272 Biowin6 (MITI Non-Linear Model): 0.0863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5238 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): 0.0183 Pa (0.000137 mm Hg) Log Koa (Koawin est ): 9.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000164 Octanol/air (Koa) model: 0.000263 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0059 Mackay model : 0.013 Octanol/air (Koa) model: 0.0206 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.6692 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.958 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 624.6 Log Koc: 2.796 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 = 1.647 (BCF = 44.36) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 2.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.448E+004 hours (1437 days) Half-Life from Model Lake : 3.763E+005 hours (1.568E+004 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.0288 0.724 1000 Water 18.4 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.469 8.1e+003 0 Persistence Time: 1.09e+003 hr
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