Try beta.chemspider
- Charge
- Double-bond stereo
{4-[(E)-2-(8-Hydroxy-2-quinolinyl)vinyl]phenoxy}acetate
[O-]C(=O)COc1ccc(cc1)\C=C\c2nc3c(O)cccc3cc2
InChI=1S/C19H15NO4/c21-17-3-1-2-14-7-9-15(20-19(14)17)8-4-13-5-10-16(11-6-13)24-12-18(22)23/h1-11,21H,12H2,(H,22,23)/p-1/b8-4+
MZQNGUPVTQNSRA-XBXARRHUSA-M
CSID:7119912, http://www.chemspider.com/Chemical-Structure.7119912.html (accessed 07:28, Apr 29, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.69 (Adapted Stein & Brown method) Melting Pt (deg C): 219.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 1.41E-009 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): 84.15 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.929E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -15.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9150 Biowin2 (Non-Linear Model) : 0.9043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8519 (weeks ) Biowin4 (Primary Survey Model) : 3.8865 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3325 Biowin6 (MITI Non-Linear Model): 0.0964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3017 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): 1.88E-007 Pa (1.41E-009 mm Hg) Log Koa (Koawin est ): 19.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16 Octanol/air (Koa) model: 3.97E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.9602 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 126.5602 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.079 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.014 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.538E+004 Log Koc: 4.405 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: 3.53 (estimated) Volatilization from Water: Henry LC: 5.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.05E+014 hours (8.541E+012 days) Half-Life from Model Lake : 2.236E+015 hours (9.318E+013 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 8.1e-008 1.09 1000 Water 16.1 360 1000 Soil 83.1 720 1000 Sediment 0.76 3.24e+003 0 Persistence Time: 785 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight