ChemSpider 2D Image | (7E)-14-Oxapentacyclo[21.3.1.1~2,6~.1~9,13~.0~15,20~]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15,17,19,23,25-tridecaene-3,18,26-triol | C28H22O4

(7E)-14-Oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15,17,19,23,25-tridecaene-3,18,26-triol

  • Molecular FormulaC28H22O4
  • Average mass422.472 Da
  • Monoisotopic mass422.151794 Da
  • ChemSpider ID9201408

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-14-Oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15,17,19,23,25-tridecaen-3,18,26-triol [German] [ACD/IUPAC Name]
(7E)-14-Oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15,17,19,23,25-tridecaene-3,18,26-triol [ACD/IUPAC Name]
(7E)-14-Oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(27),2(29),3,5,7,9(28),10,12,15,17,19,23,25-tridécaène-3,18,26-triol [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 382.3±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27715.14
ACD/KOC (pH 5.5): 52681.22
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27264.43
ACD/KOC (pH 7.4): 51824.52
Polar Surface Area: 70 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 329.5±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-016  (Modified Grain method)
    Subcooled liquid VP: 8.7E-014 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):  0.0001206
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-019  atm-m3/mole
   Group Method:   6.00E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.606E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1351
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2269  (months      )
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1490
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3749
 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):  1.16E-011 Pa (8.7E-014 mm Hg)
  Log Koa (Koawin est  ): 25.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+005 
       Octanol/air (Koa) model:  3.7E+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 = 197.9478 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  7.76E+008
      Log Koc:  8.890 

 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 = 3.596 (BCF = 3945)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  6E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.006E+016  hours   (8.357E+014 days)
    Half-Life from Model Lake : 2.188E+017  hours   (9.117E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       2.57e-006       0.593        1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.23e+003 hr

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