ChemSpider 2D Image | Furaquinocin B | C22H26O7

Furaquinocin B

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID9604428
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3S)-3-[(1R,3E)-1,5-Dihydroxy-4-methyl-3-penten-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2,3-dihydronaphtho[1,2-b]furan-6,9-dion [German] [ACD/IUPAC Name]
(2R,3S)-3-[(1R,3E)-1,5-Dihydroxy-4-methyl-3-penten-1-yl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2,3-dihydronaphtho[1,2-b]furan-6,9-dione [ACD/IUPAC Name]
(2R,3S)-3-[(1R,3E)-1,5-Dihydroxy-4-méthyl-3-pentén-1-yl]-4-hydroxy-7-méthoxy-2,3,8-triméthyl-2,3-dihydronaphto[1,2-b]furane-6,9-dione [French] [ACD/IUPAC Name]
Furaquinocin B
Naphtho[1,2-b]furan-6,9-dione, 3-[(1R,3E)-1,5-dihydroxy-4-methyl-3-penten-1-yl]-2,3-dihydro-4-hydroxy-7-methoxy-2,3,8-trimethyl-, (2R,3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 235.9±25.0 °C
Index of Refraction: 1.616
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.08
ACD/KOC (pH 5.5): 860.37
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 13.44
ACD/KOC (pH 7.4): 126.96
Polar Surface Area: 113 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 298.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-016  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  78.73
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3721.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -17.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.0332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4782
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6561
 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):  3.31E-011 Pa (2.48E-013 mm Hg)
  Log Koa (Koawin est  ): 19.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+004 
       Octanol/air (Koa) model:  2.44E+007 
   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 = 299.7058 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.696 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 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    :  10
      Log Koc:  1.000 

 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 = -0.697 (BCF = 0.2008)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+016  hours   (6.012E+014 days)
    Half-Life from Model Lake : 1.574E+017  hours   (6.559E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       3.99e-006       0.34         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement