ChemSpider 2D Image | erycristagallin | C25H26O4

erycristagallin

  • Molecular FormulaC25H26O4
  • Average mass390.471 Da
  • Monoisotopic mass390.183105 Da
  • ChemSpider ID8538418

More details:






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

2,10-Bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-3,9-diol [German] [ACD/IUPAC Name]
2,10-Bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol [ACD/IUPAC Name]
2,10-Bis(3-méthyl-2-butén-1-yl)-6H-[1]benzofuro[3,2-c]chromène-3,9-diol [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 2,10-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
erycristagallin
2,10-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
3,9-dihydroxy-2,10-diprenylpterocap-6a-ene
92533-56-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 261.6±29.8 °C
Index of Refraction: 1.639
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37512.86
ACD/KOC (pH 5.5): 65422.88
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36317.05
ACD/KOC (pH 7.4): 63337.38
Polar Surface Area: 63 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 322.4±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-011 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):  0.000132
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013738 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.07  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0345
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2412  (months      )
   Biowin4 (Primary Survey Model) :   3.3038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2461
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0776
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 19.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  5.87E+006 
   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 = 582.1894 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.228 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  2.201E+007
      Log Koc:  7.343 

 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 = 3.340 (BCF = 2189)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.641E+009  hours   (4.017E+008 days)
    Half-Life from Model Lake : 1.052E+011  hours   (4.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00174         0.185        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.77e+003 hr




                    

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