Try beta.chemspider
- Charge
- Double-bond stereo
4-[(1E)-3-(2,4-Dimethylphenyl)-3-oxo-1-propen-1-yl]-2-nitrophenolate
O=[N+]([O-])c1cc(ccc1[O-])\C=C\C(=O)c2ccc(cc2C)C
InChI=1S/C17H15NO4/c1-11-3-6-14(12(2)9-11)16(19)7-4-13-5-8-17(20)15(10-13)18(21)22/h3-10,20H,1-2H3/p-1/b7-4+
UERYCQKVPXFVSE-QPJJXVBHSA-M
CSID:7730724, http://www.chemspider.com/Chemical-Structure.7730724.html (accessed 02:59, Jul 3, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.42 (Adapted Stein & Brown method) Melting Pt (deg C): 187.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 1.315 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.485E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -7.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5329 Biowin2 (Non-Linear Model) : 0.1079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2568 (weeks-months) Biowin4 (Primary Survey Model) : 3.1908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0334 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1523 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 12.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 0.767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1818 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.8418 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.304 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): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.833E+004 Log Koc: 4.263 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 = 2.054 (BCF = 113.2) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 3.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.758E+006 hours (1.149E+005 days) Half-Life from Model Lake : 3.009E+007 hours (1.254E+006 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0232 5.58 1000 Water 10.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 1.91e+003 hr
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