ChemSpider 2D Image | 4',5-Dihydroxy-7,8-dihydro-3H-spiro[cyclopenta[d]furo[3,4-b]pyran-1,13'-[2,11]dioxatricyclo[13.2.2.0~3,8~]nonadeca[1(17),3,5,7,15,18]hexaene]-3,6,12'(5H)-trione | C26H20O9

4',5-Dihydroxy-7,8-dihydro-3H-spiro[cyclopenta[d]furo[3,4-b]pyran-1,13'-[2,11]dioxatricyclo[13.2.2.03,8]nonadeca[1(17),3,5,7,15,18]hexaene]-3,6,12'(5H)-trione

  • Molecular FormulaC26H20O9
  • Average mass476.432 Da
  • Monoisotopic mass476.110718 Da
  • ChemSpider ID170926

More details:

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

4',5-Dihydroxy-7,8-dihydro-3H-spiro[cyclopenta[d]furo[3,4-b]pyran-1,13'-[2,11]dioxatricyclo[13.2.2.03,8]nonadeca[1(17),3,5,7,15,18]hexaene]-3,6,12'(5H)-trione [ACD/IUPAC Name]
139039-71-7 [RN]
Retipolide A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 871.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 303.3±27.8 °C
Index of Refraction: 1.717
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.19
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 65.98
Polar Surface Area: 129 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 83.3±5.0 dyne/cm
Molar Volume: 298.1±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-021  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  148.8
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.196E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -19.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6074
   Biowin6 (MITI Non-Linear Model):   0.2273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6443
 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):  2.49E-015 Pa (1.87E-017 mm Hg)
  Log Koa (Koawin est  ): 20.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+009 
       Octanol/air (Koa) model:  1.2E+008 
   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 = 547.0253 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.078 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2053.350098 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.804 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    :  584.7
      Log Koc:  2.767 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.872E+018  hours   (1.197E+017 days)
    Half-Life from Model Lake : 3.133E+019  hours   (1.305E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000335        0.013        1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0988          1.3e+004     0          
     Persistence Time: 1e+003 hr

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