2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one C22H24O9 structure

Flashcard maker : Lily Taylor

C22H24O9 structure
Molecular Formula C22H24O9
Average mass 432.421 Da
Density 1.3±0.1 g/cm3
Boiling Point 618.7±55.0 °C at 760 mmHg
Flash Point 268.0±31.5 °C
Molar Refractivity 109.2±0.4 cm3
Polarizability 43.3±0.5 10-24cm3
Surface Tension 51.5±5.0 dyne/cm
Molar Volume 330.0±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      129-131 °C FooDB FDB016817
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 100416

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 268.0±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.05
ACD/KOC (pH 5.5): 407.02
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.05
ACD/KOC (pH 7.4): 407.02
Polar Surface Area: 91 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 330.0±5.0 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) = 2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 524.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 224.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.86E-011 (Modified Grain method)
 Subcooled liquid VP: 6.58E-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): 35.1
 log Kow used: 2.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.62606 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 : 1.02E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.878E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.04 (KowWin est)
 Log Kaw used: -13.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.420
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1245
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8056 (months )
 Biowin4 (Primary Survey Model) : 3.7317 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9390
 Biowin6 (MITI Non-Linear Model): 0.6279
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5898
 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): 8.77E-007 Pa (6.58E-009 mm Hg)
 Log Koa (Koawin est ): 15.420
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.42 
 Octanol/air (Koa) model: 646 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.992 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 255.8572 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.502 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
 Half-Life = 0.022 Days (at 7E11 mol/cm3)
 Half-Life = 31.433 Min
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.33E+004
 Log Koc: 4.801 

 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 = 0.027 (BCF = 1.065)
 log Kow used: 2.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.194E+012 hours (4.973E+010 days)
 Half-Life from Model Lake : 1.302E+013 hours (5.426E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.19 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 1.44e-006 0.344 1000 
 Water 22.3 1.44e+003 1000 
 Soil 77.6 2.88e+003 1000 
 Sediment 0.0925 1.3e+004 0 
 Persistence Time: 1.93e+003 hr




 

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