ChemSpider 2D Image | Physodalin | C26H30O8

Physodalin

  • Molecular FormulaC26H30O8
  • Average mass470.512 Da
  • Monoisotopic mass470.194061 Da
  • ChemSpider ID59174

More details:

Featured data source
The Merck Index Online

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

11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl- [ACD/Index Name]
3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carbonsäure [German] [ACD/IUPAC Name]
3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic Acid
3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid [ACD/IUPAC Name]
4,4',6'-Trihydroxy-6-(2-oxoheptyl)-2'-pentyl-2,3'-oxydibenzoic Acid e-Lactone
84-24-2 [RN]
Acide 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylique [French] [ACD/IUPAC Name]
Physodalin
Physodic Acid
UNII:X901BNT6BF
More...

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

AIDS092377 [DBID]
AIDS-092377 [DBID]
CCRIS 5524 [DBID]
NSC 5916 [DBID]
NSC5916 [DBID]
NSC685589 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 235.7±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 99.97
ACD/KOC (pH 5.5): 127.34
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 52.84
ACD/KOC (pH 7.4): 67.31
Polar Surface Area: 130 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 366.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-017  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 1.48E-015 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):  0.002994
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015774 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.805E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -15.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5711
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9410  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7345
   Biowin6 (MITI Non-Linear Model):   0.5307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0785
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.97E-013 Pa (1.48E-015 mm Hg)
  Log Koa (Koawin est  ): 21.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+007 
       Octanol/air (Koa) model:  1.73E+009 
   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 = 214.8627 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  9.151E+004
      Log Koc:  4.961 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.601E+014  hours   (1.917E+013 days)
    Half-Life from Model Lake :  5.02E+015  hours   (2.092E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0027          1.19         1000       
   Water     6.66            360          1000       
   Soil      51.4            720          1000       
   Sediment  42              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement