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

More details:

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Natural Product Updates

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

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, version: 14.00

    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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