Try beta.chemspider
8-Methyl-7-[(4-methylphenyl)sulfanyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one
Cc1ccc(cc1)Sc2c(c3cc4c(cc3[nH]c2=O)OCO4)C
InChI=1S/C18H15NO3S/c1-10-3-5-12(6-4-10)23-17-11(2)13-7-15-16(22-9-21-15)8-14(13)19-18(17)20/h3-8H,9H2,1-2H3,(H,19,20)
OMDGQMOZSIWGNZ-UHFFFAOYSA-N
CSID:2219780, http://www.chemspider.com/Chemical-Structure.2219780.html (accessed 10:26, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.71 (Adapted Stein & Brown method) Melting Pt (deg C): 214.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-010 (Modified Grain method) Subcooled liquid VP: 2.21E-008 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): 59.85 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -12.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6415 Biowin2 (Non-Linear Model) : 0.6133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2820 (weeks-months) Biowin4 (Primary Survey Model) : 3.5811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1754 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9550 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 15.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.3697 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.277 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 902.6 Log Koc: 2.956 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 = 1.244 (BCF = 17.56) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 7.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+011 hours (5.9E+009 days) Half-Life from Model Lake : 1.545E+012 hours (6.436E+010 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 3.54e-006 1.4 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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