ChemSpider 2D Image | dehydropodophyllotoxin | C22H18O8

dehydropodophyllotoxin

  • Molecular FormulaC22H18O8
  • Average mass410.374 Da
  • Monoisotopic mass410.100159 Da
  • ChemSpider ID4475516

More details:

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

42123-27-3 [RN]
9-Hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-on [German] [ACD/IUPAC Name]
9-Hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one [ACD/IUPAC Name]
9-Hydroxy-5-(3,4,5-triméthoxyphényl)furo[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(8H)-one [French] [ACD/IUPAC Name]
dehydropodophyllotoxin
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 9-hydroxy-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8,10,15-pentaen-12-one
5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487214/
MFCD22586530
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 227.7±25.0 °C
Index of Refraction: 1.661
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.44
ACD/KOC (pH 5.5): 788.48
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 49.61
ACD/KOC (pH 7.4): 498.71
Polar Surface Area: 93 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 287.1±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  15.98
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0220
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.8216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6767
   Biowin6 (MITI Non-Linear Model):   0.3585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7957
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 17.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  2.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7730 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.675E+004
      Log Koc:  4.427 

 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 = 0.816 (BCF = 6.553)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.847E+014  hours   (2.02E+013 days)
    Half-Life from Model Lake : 5.288E+015  hours   (2.203E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.57e-006       1.25         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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