5,6,2′,3′,6′-pentamethoxyflavone C20H20O7 structure

C20H20O7 structure
Molecular Formula C20H20O7
Average mass 372.369 Da
Density 1.2±0.1 g/cm3
Boiling Point 564.0±50.0 °C at 760 mmHg
Flash Point 247.8±30.2 °C
Molar Refractivity 97.6±0.3 cm3
Polarizability 38.7±0.5 10-24cm3
Surface Tension 43.6±3.0 dyne/cm
Molar Volume 299.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 247.8±30.2 °C
Index of Refraction: 1.566
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.99
ACD/KOC (pH 5.5): 644.35
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.99
ACD/KOC (pH 7.4): 644.35
Polar Surface Area: 72 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 299.3±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) = 2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 478.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
 Subcooled liquid VP: 9.77E-008 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): 15.75
 log Kow used: 2.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.12757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.62E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.88 (KowWin est)
 Log Kaw used: -11.970 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.850
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3686
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0051 (months )
 Biowin4 (Primary Survey Model) : 3.7510 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9346
 Biowin6 (MITI Non-Linear Model): 0.7598
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6592
 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): 1.3E-005 Pa (9.77E-008 mm Hg)
 Log Koa (Koawin est ): 14.850
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.23 
 Octanol/air (Koa) model: 174 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.893 
 Mackay model : 0.949 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 234.5630 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.547 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): 0.921 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.117E+005
 Log Koc: 5.048 

 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 = 0.677 (BCF = 4.751)
 log Kow used: 2.88 (estimated)

 Volatilization from Water:
 Henry LC: 2.62E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.312E+010 hours (1.797E+009 days)
 Half-Life from Model Lake : 4.704E+011 hours (1.96E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 4.79 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.67 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 1.78e-006 0.772 1000 
 Water 11.4 1.44e+003 1000 
 Soil 88.4 2.88e+003 1000 
 Sediment 0.215 1.3e+004 0 
 Persistence Time: 2.62e+003 hr




 

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