ChemSpider 2D Image | 13-Hydroxy-3,6,15-trioxatetracyclo[14.2.2.1~10,14~.0~2,4~]henicosa-1(18),10(21),11,13,16,19-hexaen-7-one | C18H16O5

13-Hydroxy-3,6,15-trioxatetracyclo[14.2.2.110,14.02,4]henicosa-1(18),10(21),11,13,16,19-hexaen-7-one

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID4345840

More details:






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

13-Hydroxy-3,6,15-trioxatetracyclo[14.2.2.110,14.02,4]henicosa-1(18),10(21),11,13,16,19-hexaen-7-on [German] [ACD/IUPAC Name]
13-Hydroxy-3,6,15-trioxatetracyclo[14.2.2.110,14.02,4]henicosa-1(18),10(21),11,13,16,19-hexaen-7-one [ACD/IUPAC Name]
13-Hydroxy-3,6,15-trioxatétracyclo[14.2.2.110,14.02,4]hénicosa-1(18),10(21),11,13,16,19-hexaén-7-one [French] [ACD/IUPAC Name]
3,6,15-Trioxatetracyclo[14.2.2.110,14.02,4]heneicosa-10,12,14(21),16,18,19-hexaen-7-one, 13-hydroxy- [ACD/Index Name]
117709-78-1 [RN]
Combretastatin D-1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 207.2±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.62
ACD/KOC (pH 5.5): 271.29
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.31
ACD/KOC (pH 7.4): 266.50
Polar Surface Area: 68 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 239.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  2.807
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4316
   Biowin6 (MITI Non-Linear Model):   0.2654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6565 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9962
      Log Koc:  3.998 

 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 = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+010  hours   (1.268E+009 days)
    Half-Life from Model Lake :  3.32E+011  hours   (1.383E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.47e-005       5.07         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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