ChemSpider 2D Image | (8Z)-2,15-Dioxapentacyclo[22.2.2.1~3,7~.1~10,14~.0~16,21~]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodecaene-4,5,17-triol | C28H24O5

(8Z)-2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodecaene-4,5,17-triol

  • Molecular FormulaC28H24O5
  • Average mass440.487 Da
  • Monoisotopic mass440.162384 Da
  • ChemSpider ID4943464

  • Double-bond stereo - Double-bond stereo

More details:

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

(8Z)-2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodecaen-4,5,17-triol [German] [ACD/IUPAC Name]
(8Z)-2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodecaene-4,5,17-triol [ACD/IUPAC Name]
(8Z)-2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16,18,20,25,27-dodécaène-4,5,17-triol [French] [ACD/IUPAC Name]
15,18-Etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,24-triol, 7,8,19,20-tetrahydro-
7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,24-triol
88418-46-6 [RN]
Marchantin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9684.86
ACD/KOC (pH 5.5): 24816.78
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9154.29
ACD/KOC (pH 7.4): 23457.19
Polar Surface Area: 79 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 347.0±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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):  0.0001728
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044109 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 :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2038
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0848
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0286
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 24.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  1.36E+012 
   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 = 386.4021 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.930 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.199997 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.310 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    :  3.255E+008
      Log Koc:  8.513 

 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 = 4.028 (BCF = 1.067e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.493E+015  hours   (3.122E+014 days)
    Half-Life from Model Lake : 8.174E+016  hours   (3.406E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       3.93e-006       0.258        1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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