3′,4′,5,7-Tetramethylquercetin C19H18O7 structure

C19H18O7 structure
Molecular Formula C19H18O7
Average mass 358.342 Da
Density 1.3±0.1 g/cm3
Boiling Point 550.9±50.0 °C at 760 mmHg
Flash Point 198.3±23.6 °C
Molar Refractivity 92.5±0.3 cm3
Polarizability 36.7±0.5 10-24cm3
Surface Tension 51.4±3.0 dyne/cm
Molar Volume 270.3±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 198.3±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.01
ACD/KOC (pH 5.5): 555.52
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 38.10
ACD/KOC (pH 7.4): 440.82
Polar Surface Area: 83 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 270.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 505.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 215.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method)
 Subcooled liquid VP: 1.27E-010 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): 46.43
 log Kow used: 2.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.26089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.47E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.43 (KowWin est)
 Log Kaw used: -10.650 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.080
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.4021
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2542 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8236 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9438
 Biowin6 (MITI Non-Linear Model): 0.7875
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6716
 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): 1.69E-008 Pa (1.27E-010 mm Hg)
 Log Koa (Koawin est ): 13.080
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 177 
 Octanol/air (Koa) model: 2.95 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 241.9584 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.530 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
 Half-Life = 0.109 Days (at 7E11 mol/cm3)
 Half-Life = 2.619 Hrs
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1713
 Log Koc: 3.234 

 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 = 0.331 (BCF = 2.141)
 log Kow used: 2.43 (estimated)

 Volatilization from Water:
 Henry LC: 5.47E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.026E+009 hours (8.442E+007 days)
 Half-Life from Model Lake : 2.21E+010 hours (9.21E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.91 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.81 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 0.0202 0.755 1000 
 Water 20.5 900 1000 
 Soil 79.4 1.8e+003 1000 
 Sediment 0.148 8.1e+003 0 
 Persistence Time: 1.17e+003 hr




 

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