ChemSpider 2D Image | (±)-Cavicularin | C28H22O4

(±)-Cavicularin

  • Molecular FormulaC28H22O4
  • Average mass422.472 Da
  • Monoisotopic mass422.151794 Da
  • ChemSpider ID9491133

More details:

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(±)-Cavicularin
(14aR,16aS)-9,10,18,19-Tetrahydro-5,8:15,17-diethenobenzo[g]naphth[1,8-bc]oxacyclotetradecin-3,12,21-triol
14-Oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaen-5,16,24-triol [German] [ACD/IUPAC Name]
14-Oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,16,24-triol [ACD/IUPAC Name]
14-Oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodécaène-5,16,24-triol [French] [ACD/IUPAC Name]
15,17-ethanediylidene-5,8-ethenobenzo[g]naphth[1,8-bc]oxacyclotetradecin-3,12,21-triol, 9,10,18,19-tetrahydro-
178734-41-3 [RN]
5,8:15,17-Diethenobenzo[g]naphth[1,8-bc]oxacyclotetradecin-3,12,21-triol, 9,10,18,19-tetrahydro- [ACD/Index Name]
Cavicularin [Wiki]

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

Density: 1.4±0.0 g/cm3
Boiling Point: 698.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 106.0±0.0 kJ/mol
Flash Point: 376.4±0.0 °C
Index of Refraction: 1.714
Molar Refractivity: 122.4±0.0 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 203986.67
ACD/KOC (pH 5.5): 219758.23
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 176409.30
ACD/KOC (pH 7.4): 190048.69
Polar Surface Area: 70 Å2
Polarizability: 48.5±0.0 10-24cm3
Surface Tension: 66.0±0.0 dyne/cm
Molar Volume: 312.1±0.0 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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  0.0005307
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020109 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 :   7.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -15.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2327
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1210
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1830
 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):  1.06E-012 Pa (7.92E-015 mm Hg)
  Log Koa (Koawin est  ): 22.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+006 
       Octanol/air (Koa) model:  1.08E+010 
   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 = 439.6208 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.518 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3790.974854 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.435 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    :  1.631E+006
      Log Koc:  6.212 

 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 = 4.628 (BCF = 4.25e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+014  hours   (6.704E+012 days)
    Half-Life from Model Lake : 1.755E+015  hours   (7.313E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.000112        0.00717      1000       
   Water     2.08            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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