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- Double-bond stereo
(3Z)-4-(4-Cyanophenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid
c1ccc2c(c1)ccc(n2)/C(=C/c3ccc(cc3)C#N)/C(=O)C(=O)O
InChI=1S/C20H12N2O3/c21-12-14-7-5-13(6-8-14)11-16(19(23)20(24)25)18-10-9-15-3-1-2-4-17(15)22-18/h1-11H,(H,24,25)/b16-11-
YOLMTLQXWPYPOO-WJDWOHSUSA-N
CSID:4788927, http://www.chemspider.com/Chemical-Structure.4788927.html (accessed 15:51, May 21, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.10 (Adapted Stein & Brown method) Melting Pt (deg C): 228.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-009 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): 32.07 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.273E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -15.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9709 Biowin2 (Non-Linear Model) : 0.9743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7558 (weeks ) Biowin4 (Primary Survey Model) : 3.6944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0765 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0050 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 18.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 2.01E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1645 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.044 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2360 Log Koc: 3.373 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 = 0.500 (BCF = 3.162) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 2.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.722E+014 hours (1.551E+013 days) Half-Life from Model Lake : 4.061E+015 hours (1.692E+014 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 1.81e-008 0.926 1000 Water 16.9 360 1000 Soil 82.8 720 1000 Sediment 0.272 3.24e+003 0 Persistence Time: 774 hr
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