ChemSpider 2D Image | Combretastatin A-1 | C18H20O6

Combretastatin A-1

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID4572839
  • Double-bond stereo - Double-bond stereo


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1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (Z)-
1,2-Benzenediol, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]- [ACD/Index Name]
109971-63-3 [RN]
3-methoxy-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,2-benzenediol [ACD/IUPAC Name]
3-Méthoxy-6-[(Z)-2-(3,4,5-triméthoxyphényl)vinyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1,2-diol
Combretastatin A1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2222ATS339 [DBID]
NSC600032 [DBID]
UNII:2222ATS339 [DBID]
UNII-2222ATS339 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 273.3±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.25
    ACD/KOC (pH 5.5): 934.97
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.42
    ACD/KOC (pH 7.4): 898.95
    Polar Surface Area: 77 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 265.5±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) =  2.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
        Subcooled liquid VP: 7.58E-009 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):  26.41
           log Kow used: 2.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32.288 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.64E-017  atm-m3/mole
       Group Method:   3.22E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.070E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.90  (KowWin est)
      Log Kaw used:  -15.174  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.074
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3486
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3450  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7561  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6796
       Biowin6 (MITI Non-Linear Model):   0.4536
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8625
     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):  1.01E-006 Pa (7.58E-009 mm Hg)
      Log Koa (Koawin est  ): 18.074
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.97 
           Octanol/air (Koa) model:  2.91E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 259.9984 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 267.5984 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =   29.620 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =   28.779 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): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.005E+005
          Log Koc:  5.478 
    
     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 = 1.533 (BCF = 34.1)
           log Kow used: 2.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.22E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.315E+009  hours   (1.381E+008 days)
        Half-Life from Model Lake : 3.616E+010  hours   (1.507E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.92  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.81  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       0.000375        0.68         1000       
       Water     13.3            900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  0.244           8.1e+003     0          
         Persistence Time: 1.75e+003 hr
    
    
    
    
                        

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