ChemSpider 2D Image | Canniflavin A | C26H28O6

Canniflavin A

  • Molecular FormulaC26H28O6
  • Average mass436.497 Da
  • Monoisotopic mass436.188599 Da
  • ChemSpider ID8247235
  • Double-bond stereo - Double-bond stereo


More details:






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

4H-1-Benzopyran-4-one, 6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
Canniflavin A
6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
76735-57-4 [RN]
Cannflavin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 222.1±25.0 °C
Index of Refraction: 1.619
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8612.98
ACD/KOC (pH 5.5): 22066.32
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 718.40
ACD/KOC (pH 7.4): 1840.52
Polar Surface Area: 96 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 350.3±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.3E-013 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):  0.003871
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -14.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2125
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1901  (months      )
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2106
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0520
 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):  5.73E-011 Pa (4.3E-013 mm Hg)
  Log Koa (Koawin est  ): 22.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+004 
       Octanol/air (Koa) model:  2.72E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.1042 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.824 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.500000 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.101 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.495E+006
      Log Koc:  6.175 

 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 = 3.533 (BCF = 3412)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+013  hours   (1.103E+012 days)
    Half-Life from Model Lake : 2.888E+014  hours   (1.204E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000318        0.196        1000       
   Water     1.26            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 5.87e+003 hr




                    

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