Try beta.chemspider
4-Butyl-6-[(dimethylammonio)methyl]-7-methyl-2-oxo-2H-chromen-5-olate
CCCCc1cc(=O)oc2c1c(c(c(c2)C)C[NH+](C)C)[O-]
InChI=1S/C17H23NO3/c1-5-6-7-12-9-15(19)21-14-8-11(2)13(10-18(3)4)17(20)16(12)14/h8-9,20H,5-7,10H2,1-4H3
GZZWYEMKLABHIO-UHFFFAOYSA-N
CSID:3241808, http://www.chemspider.com/Chemical-Structure.3241808.html (accessed 15:23, Apr 25, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.07 (Adapted Stein & Brown method) Melting Pt (deg C): 172.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 749.1 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 513.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.933E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -10.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8576 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7250 (weeks-months) Biowin4 (Primary Survey Model) : 3.6114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3240 Biowin6 (MITI Non-Linear Model): 0.1135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0127 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 13.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 8.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.5628 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.677E+004 Log Koc: 4.224 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 = 1.883 (BCF = 76.3) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.225E+008 hours (2.594E+007 days) Half-Life from Model Lake : 6.791E+009 hours (2.829E+008 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 7.69e-005 0.751 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.605 8.1e+003 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight