Try beta.chemspider
- Double-bond stereo
6-[(1E)-3-Cyclopropyl-3-oxo-1-propen-1-yl]-2,3-dimethoxybenzoic acid
COc1ccc(c(c1OC)C(=O)O)/C=C/C(=O)C2CC2
InChI=1S/C15H16O5/c1-19-12-8-6-10(5-7-11(16)9-3-4-9)13(15(17)18)14(12)20-2/h5-9H,3-4H2,1-2H3,(H,17,18)/b7-5+
GQMPHYSRLUDIGX-FNORWQNLSA-N
CSID:802692, http://www.chemspider.com/Chemical-Structure.802692.html (accessed 09:40, Apr 26, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.07 (Adapted Stein & Brown method) Melting Pt (deg C): 165.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 3.77E-006 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): 1412 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-014 atm-m3/mole Group Method: 4.77E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.424E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -11.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0635 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5378 (weeks-months) Biowin4 (Primary Survey Model) : 3.5889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8569 Biowin6 (MITI Non-Linear Model): 0.7601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3682 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): 0.000503 Pa (3.77E-006 mm Hg) Log Koa (Koawin est ): 12.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00597 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6377 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.4777 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.152 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.931 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): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.02 Log Koc: 1.432 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: 1.26 (estimated) Volatilization from Water: Henry LC: 4.77E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.04E+009 hours (8.501E+007 days) Half-Life from Model Lake : 2.226E+010 hours (9.274E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.45e-006 3.7 1000 Water 37.1 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight