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
The Merck Index Online

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

(Z)-2-Methoxy-5-[2-(3,4,5,-trimethoxyphenyl)ethenyl]phenol
(Z)-CombretastatinA4
1-(3,4,5-Trimethoxyphenyl)-2-(3'-hydroxy-4'-methoxyphenyl) ethane 3,4,5-trimethoxy-3'-hydroxy-4'-methoxystilbene
117048-59-6 [RN]
16U6OP69RQ
2-Methoxy-5-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzolol
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
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]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC 613729 [DBID]
NSC 817373 [DBID]
NSC613729 [DBID]
ST-1986 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Angiogenesis Tocris Bioscience 1495
      Antiangiogenic Tocris Bioscience 1495
      Antiangiogenics Tocris Bioscience 1495
      Antitumor, antiangiogenic and antimetastatic agent, in vitro and in vivo. Inhibits tubulin polymerization. Tocris Bioscience 1495
      Cell Biology Tocris Bioscience 1495

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

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:
       Phenols

 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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