ChemSpider 2D Image | Phoyunnanin C | C30H26O6

Phoyunnanin C

  • Molecular FormulaC30H26O6
  • Average mass482.524 Da
  • Monoisotopic mass482.172943 Da
  • ChemSpider ID17348003

More details:

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

[1,3'-Biphenanthrene]-2',4,5',7-tetrol, 9,9',10,10'-tetrahydro-2,7'-dimethoxy- [ACD/Index Name]
2,7'-Dimethoxy-9,9',10,10'-tetrahydro-1,3'-biphenanthren-2',4,5',7-tetrol [German] [ACD/IUPAC Name]
2,7'-Dimethoxy-9,9',10,10'-tetrahydro-1,3'-biphenanthrene-2',4,5',7-tetrol [ACD/IUPAC Name]
2,7'-Diméthoxy-9,9',10,10'-tétrahydro-1,3'-biphénanthrène-2',4,5',7-tétrol [French] [ACD/IUPAC Name]
956344-38-0 [RN]
Phoyunnanin C
3-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol

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

    Density: 1.4±0.0 g/cm3
    Boiling Point: 782.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 117.8±0.0 kJ/mol
    Flash Point: 427.1±0.0 °C
    Index of Refraction: 1.705
    Molar Refractivity: 136.0±0.0 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 6.21
    ACD/BCF (pH 5.5): 30576.40
    ACD/KOC (pH 5.5): 55765.68
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 5915.06
    ACD/KOC (pH 7.4): 10787.99
    Polar Surface Area: 99 Å2
    Polarizability: 53.9±0.0 10-24cm3
    Surface Tension: 65.0±0.0 dyne/cm
    Molar Volume: 349.7±0.0 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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-020  (Modified Grain method)
    Subcooled liquid VP: 6.29E-017 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):  0.001535
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -21.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9725
   Biowin2 (Non-Linear Model)     :   0.6342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1706  (months      )
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2557
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2543
 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):  8.39E-015 Pa (6.29E-017 mm Hg)
  Log Koa (Koawin est  ): 27.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+008 
       Octanol/air (Koa) model:  1.52E+015 
   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 = 553.9757 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.902 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    62.250000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.510 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    :  1.842E+006
      Log Koc:  6.265 

 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 = 4.034 (BCF = 1.082e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+020  hours   (9.604E+018 days)
    Half-Life from Model Lake : 2.514E+021  hours   (1.048E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       4.72e-007       0.226        1000       
   Water     2.08            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 5.46e+003 hr

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