Try beta.chemspider
- Double-bond stereo
(2E)-1-(4-Methoxyphenyl)-3-(5-nitro-2-furyl)-2-propen-1-one
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-]
InChI=1S/C14H11NO5/c1-19-11-4-2-10(3-5-11)13(16)8-6-12-7-9-14(20-12)15(17)18/h2-9H,1H3/b8-6+
ZRDLUTIKMIQKEL-SOFGYWHQSA-N
CSID:7357578, http://www.chemspider.com/Chemical-Structure.7357578.html (accessed 11:10, May 5, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.88 (Adapted Stein & Brown method) Melting Pt (deg C): 150.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-007 (Modified Grain method) Subcooled liquid VP: 1.38E-005 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): 22.63 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.219 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 : 5.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -8.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4512 Biowin2 (Non-Linear Model) : 0.1701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.4000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0867 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3911 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): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 11.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 0.0946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9313 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.5913 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.857 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.697 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1598 Log Koc: 3.204 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 = 0.713 (BCF = 5.163) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 5.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.792E+007 hours (7.468E+005 days) Half-Life from Model Lake : 1.955E+008 hours (8.147E+006 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.000446 4.69 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.256 8.1e+003 0 Persistence Time: 1.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight