Try beta.chemspider
- Double-bond stereo
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-5H-indeno[1,2-b]pyridine
Cc1ccc-2c(c1)/C(=C/c3ccc4c(c3)OCO4)/c5c2nccc5
InChI=1S/C21H15NO2/c1-13-4-6-16-17(9-13)18(15-3-2-8-22-21(15)16)10-14-5-7-19-20(11-14)24-12-23-19/h2-11H,12H2,1H3/b18-10+
GWRLNUQLATUCDS-VCHYOVAHSA-N
CSID:1366077, http://www.chemspider.com/Chemical-Structure.1366077.html (accessed 00:02, Jul 6, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.29 (Adapted Stein & Brown method) Melting Pt (deg C): 194.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-009 (Modified Grain method) Subcooled liquid VP: 2.73E-007 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): 0.05134 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.662E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -9.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7623 Biowin2 (Non-Linear Model) : 0.8802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1014 (months ) Biowin4 (Primary Survey Model) : 3.4626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2782 Biowin6 (MITI Non-Linear Model): 0.0641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4090 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): 3.64E-005 Pa (2.73E-007 mm Hg) Log Koa (Koawin est ): 14.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0824 Octanol/air (Koa) model: 151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.868 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2200 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 302.399994 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.457 Min Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.052E+005 Log Koc: 5.608 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 = 3.078 (BCF = 1197) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 3.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.199E+008 hours (1.333E+007 days) Half-Life from Model Lake : 3.49E+009 hours (1.454E+008 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 6.54e-005 0.0875 1000 Water 6.59 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight