ChemSpider 2D Image | Combretastatin B-1 | C18H22O6

Combretastatin B-1

  • Molecular FormulaC18H22O6
  • Average mass334.364 Da
  • Monoisotopic mass334.141632 Da
  • ChemSpider ID119539

More details:






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

1,2-Benzenediol, 3-methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-
1,2-Benzenediol, 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index Name]
3-Methoxy-6-(2-(3,4,5-trimethoxyphenyl)ethyl)-1,2-benzenediol
3-Methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
3-Méthoxy-6-[2-(3,4,5-triméthoxyphényl)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
3-Methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
Combretastatin B-1 [Wiki]
1,2-Benzenediol,3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]-
109971-64-4 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.4±27.3 °C
Index of Refraction: 1.572
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.35
ACD/KOC (pH 5.5): 615.63
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.77
ACD/KOC (pH 7.4): 609.22
Polar Surface Area: 77 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 275.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  16.83
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-017  atm-m3/mole
   Group Method:   1.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.313E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -14.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4570
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1908  (months      )
   Biowin4 (Primary Survey Model) :   3.6161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5499
   Biowin6 (MITI Non-Linear Model):   0.3657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7660
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  9.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8960 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = 1.698 (BCF = 49.93)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.704E+008  hours   (3.627E+007 days)
    Half-Life from Model Lake : 9.495E+009  hours   (3.956E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000723        1.25         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.337           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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