ChemSpider 2D Image | Phaseollinisoflavan | C20H20O4


  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID142601
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3,6'-Bi-2H-1-benzopyran)-5',7-diol, 3,4-dihydro-2',2'-dimethyl-, (R)-
(3R)-2',2'-Dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromen-5',7-diol [German] [ACD/IUPAC Name]
(3R)-2',2'-Dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromene-5',7-diol [ACD/IUPAC Name]
(3R)-2',2'-Diméthyl-3,4-dihydro-2H,2'H-3,6'-bichromène-5',7-diol [French] [ACD/IUPAC Name]
[3,6'-Bi-2H-1-benzopyran]-5',7-diol, 3,4-dihydro-2',2'-dimethyl-, (3R)- [ACD/Index Name]
40323-57-7 [RN]
phaseollin (isoflavan)

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

3A9F71823M [DBID]
10041-19-7; 40323-57-7; 577-16-2; 6153-16-8; 61891-31-4 [DBID]
10041-19-7; 40323-57-7; 6153-16-8; 61891-31-4 [DBID]
2206716; 3194593 [DBID]
C10515 [DBID]
UNII:3A9F71823M [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of hydroxyisoflavans that is (3<stereo>R</stereo>)-3,4-dihydro-2<element>H</element>,2'<element>H</element>-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. ChEBI CHEBI:109
      A member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and ; 2' and hydroxy groups at positions 5' and 7 respectiv ely. ChEBI

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1970.48
ACD/KOC (pH 5.5): 7940.23
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1947.98
ACD/KOC (pH 7.4): 7849.56
Polar Surface Area: 59 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 257.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.9288
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   3.3229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.1485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0872
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  2.62E+005 
   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 = 274.1403 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.59E+005
      Log Koc:  5.413 

 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 = 3.409 (BCF = 2566)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+011  hours   (8.77E+009 days)
    Half-Life from Model Lake : 2.296E+012  hours   (9.567E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       3.07e-006       0.874        1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr


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