ChemSpider 2D Image | 8-Methoxy-2,15-dioxapentacyclo[22.2.2.1~3,7~.1~10,14~.0~16,21~]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,17,18-tetrol | C29H26O7

8-Methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,17,18-tetrol

  • Molecular FormulaC29H26O7
  • Average mass486.513 Da
  • Monoisotopic mass486.167847 Da
  • ChemSpider ID4477613

More details:

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

8-Methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaen-4,5,17,18-tetrol [German] [ACD/IUPAC Name]
8-Methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,17,18-tetrol [ACD/IUPAC Name]
8-Méthoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodécaène-4,5,17,18-tétrol [French] [ACD/IUPAC Name]
107110-23-6 [RN]
7,8,19,20-Tetrahydro-8-methoxy-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,23,
Marchantin K

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 371.3±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3509.93
ACD/KOC (pH 5.5): 12000.79
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3279.35
ACD/KOC (pH 7.4): 11212.43
Polar Surface Area: 109 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 81.5±5.0 dyne/cm
Molar Volume: 335.8±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-018  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.0002343
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.262E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -23.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0596
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0001  (months      )
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1643
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2993
 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):  2.31E-013 Pa (1.73E-015 mm Hg)
  Log Koa (Koawin est  ): 30.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+007 
       Octanol/air (Koa) model:  3.13E+017 
   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 = 219.3919 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  4.113E+008
      Log Koc:  8.614 

 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 = 4.708 (BCF = 5.109e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+021  hours   (2.392E+020 days)
    Half-Life from Model Lake : 6.261E+022  hours   (2.609E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       5.75e-010       1.17         1000       
   Water     1.27            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 6.13e+003 hr

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