ChemSpider 2D Image | Ampelopsin F | C28H22O6

Ampelopsin F

  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID10299340

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,8S,9S)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-4,6,12,14-tetrol [German] [ACD/IUPAC Name]
(1R,8S,9S)-8,16-Bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol [ACD/IUPAC Name]
(1R,8S,9S)-8,16-Bis(4-hydroxyphényl)tétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène-4,6,12,14-tétrol [French] [ACD/IUPAC Name]
5,10-Methano-5H-dibenzo[a,d]cycloheptene-1,3,6,8-tetrol, 10,11-dihydro-11,12-bis(4-hydroxyphenyl)-, (5R,10S,11S)- [ACD/Index Name]
Ampelopsin F
151487-08-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 703.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 315.8±27.5 °C
    Index of Refraction: 1.775
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 586.98
    ACD/KOC (pH 5.5): 3336.95
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 575.27
    ACD/KOC (pH 7.4): 3270.42
    Polar Surface Area: 121 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 83.9±3.0 dyne/cm
    Molar Volume: 301.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-019  (Modified Grain method)
    Subcooled liquid VP: 1.09E-015 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):  0.06203
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.064e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.686E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -28.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4447
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.1560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1950
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1502
 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):  1.45E-013 Pa (1.09E-015 mm Hg)
  Log Koa (Koawin est  ): 32.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+007 
       Octanol/air (Koa) model:  1.45E+020 
   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 = 208.5102 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.023E+009
      Log Koc:  9.306 

 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 = 2.746 (BCF = 557.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.985E+026  hours   (4.161E+025 days)
    Half-Life from Model Lake : 1.089E+028  hours   (4.539E+026 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.03e-014       1.23         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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