ChemSpider 2D Image | (-)-phaseollin | C20H18O4

(-)-phaseollin

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID82683

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-phaseollin
(6bR,12bR)-3,3-Dimethyl-6b,12b-dihydro-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol [ACD/IUPAC Name]
(6bR,12bR)-3,3-Dimethyl-6b,12b-dihydro-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol [German] [ACD/IUPAC Name]
(6bR,12bR)-3,3-Diméthyl-6b,12b-dihydro-3H,7H-chroméno[6',5':4,5]furo[3,2-c]chromén-10-ol [French] [ACD/IUPAC Name]
3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR-cis)-
3H,7H-Pyrano[2',3':6,7]benzofuro[3,2-c][1]benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR,12bR)- [ACD/Index Name]
8OHL7771FZ
91110-20-2 [RN]
I7OEP19ZWL
Phaseolin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10514 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.5±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 926.18
ACD/KOC (pH 5.5): 4625.41
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.85
ACD/KOC (pH 7.4): 4588.76
Polar Surface Area: 48 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 250.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-009  (Modified Grain method)
    MP  (exp database):  177.5 deg C
    Subcooled liquid VP: 1.19E-007 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):  2.35
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9764
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5252
   Biowin6 (MITI Non-Linear Model):   0.3853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1650
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 15.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1606 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.587 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): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.89E+005
      Log Koc:  5.461 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+009  hours   (4.63E+007 days)
    Half-Life from Model Lake : 1.212E+010  hours   (5.051E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       3.19e-005       0.859        1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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