ChemSpider 2D Image | Isoangustone A | C25H26O6

Isoangustone A

  • Molecular FormulaC25H26O6
  • Average mass422.470 Da
  • Monoisotopic mass422.172943 Da
  • ChemSpider ID10211375

More details:

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

129280-34-8 [RN]
3-[3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-[3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
3-[3,4-Dihydroxy-5-(3-méthyl-2-butén-1-yl)phényl]-5,7-dihydroxy-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
iso-Angustone A
Isoangustone A
3-[3,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI
3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
5,7,3',4'-Tetrahydroxy-6,5'-diprenylisoflavone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 229.0±25.0 °C
Index of Refraction: 1.650
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6584.30
ACD/KOC (pH 5.5): 18535.79
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1134.47
ACD/KOC (pH 7.4): 3193.71
Polar Surface Area: 107 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 324.5±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-016  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.007732
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023942 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 :   6.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -17.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2577
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0414
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1236
 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):  2.63E-011 Pa (1.97E-013 mm Hg)
  Log Koa (Koawin est  ): 24.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  1.04E+012 
   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 = 407.1870 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.913 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    :  3.112E+006
      Log Koc:  6.493 

 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 = 3.874 (BCF = 7481)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+016  hours   (7.429E+014 days)
    Half-Life from Model Lake : 1.945E+017  hours   (8.104E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       1.92e-006       0.196        1000       
   Water     1.75            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 4.01e+003 hr

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