Try beta.chemspider
- Double-bond stereo
1-[(2E)-3-(2-Pyridinyl)-2-propenoyl]-1,2,3,4,5-cyclopentanepentayl
c1ccnc(c1)C=CC(=O)[C]2[CH][CH][CH][CH]2
InChI=1S/C13H10NO/c15-13(11-5-1-2-6-11)9-8-12-7-3-4-10-14-12/h1-10H/b9-8+
OVDRLBDCBRPMNV-CMDGGOBGSA-N
CSID:9748038, http://www.chemspider.com/Chemical-Structure.9748038.html (accessed 17:49, Jul 27, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.06 (Adapted Stein & Brown method) Melting Pt (deg C): 84.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000275 (Modified Grain method) Subcooled liquid VP: 0.00103 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): 245.8 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1331.7 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 : 2.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.963E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -7.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5040 Biowin2 (Non-Linear Model) : 0.1256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5177 (weeks-months) Biowin4 (Primary Survey Model) : 3.5164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3342 Biowin6 (MITI Non-Linear Model): 0.1741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1159 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): 0.137 Pa (0.00103 mm Hg) Log Koa (Koawin est ): 9.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-005 Octanol/air (Koa) model: 0.00122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000788 Mackay model : 0.00174 Octanol/air (Koa) model: 0.0889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0603 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.9003 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1947 Log Koc: 3.289 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 = 1.323 (BCF = 21.05) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 2.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.955E+005 hours (1.648E+004 days) Half-Life from Model Lake : 4.315E+006 hours (1.798E+005 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.0154 3.67 1000 Water 15.5 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.59e+003 hr
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