ChemSpider 2D Image | Combretastatin A-4 | C18H20O5

Combretastatin A-4

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID4508364
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol [ACD/IUPAC Name]
2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol [German] [ACD/IUPAC Name]
2-Méthoxy-5-[(Z)-2-(3,4,5-triméthoxyphényl)vinyl]phénol [French] [ACD/IUPAC Name]
Combretastatin A-4 [Wiki]

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

NSC 613729 [DBID]
NSC 817373 [DBID]
NSC613729 [DBID]
ST-1986 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1233
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1233
      no pictogram Axon Medchem 1233
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1233
      T Abblis Chemicals AB1003973
      Warning Axon Medchem 1233

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 250.3±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.83
ACD/KOC (pH 5.5): 1243.72
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.01
ACD/KOC (pH 7.4): 1236.83
Polar Surface Area: 57 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 267.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  12.78
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   2.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.322E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2404
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6712
   Biowin6 (MITI Non-Linear Model):   0.4769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6864
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  91.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.8584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.4584 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.636 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.794 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+005
      Log Koc:  5.251 

 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 = 1.903 (BCF = 79.9)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.975E+005  hours   (1.656E+004 days)
    Half-Life from Model Lake : 4.336E+006  hours   (1.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0217          0.68         1000       
   Water     16.4            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.898           8.1e+003     0          
     Persistence Time: 1.2e+003 hr


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