ChemSpider 2D Image | Recoflavone | C20H18O8

Recoflavone

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID8127736

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{[2-(3,4-Dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid [ACD/IUPAC Name]
{[2-(3,4-Dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
203191-10-0 [RN]
9390
Acetic acid, 2-[[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide {[2-(3,4-diméthoxyphényl)-5-méthoxy-4-oxo-4H-chromén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]
Recoflavona [Spanish] [INN]
Recoflavone [INN]
Récoflavone [French] [INN]
Recoflavonum [Latin] [INN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 221.2±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 286.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  59.05
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3027
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3969  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9357
   Biowin6 (MITI Non-Linear Model):   0.7447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7576
 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):  4.21E-007 Pa (3.16E-009 mm Hg)
  Log Koa (Koawin est  ): 17.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12 
       Octanol/air (Koa) model:  9.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.6969 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3128
      Log Koc:  3.495 

 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: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+013  hours   (2.058E+012 days)
    Half-Life from Model Lake : 5.388E+014  hours   (2.245E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       8.12e-008       0.765        1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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