ChemSpider 2D Image | justicidin A | C22H18O7

justicidin A

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID140644

More details:

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

25001-57-4 [RN]
9-(1,3-Benzodioxol-5-yl)-4,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4,6,7-trimethoxynaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-yl)-4,6,7-triméthoxynaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Diphyllin Methyl Ether
justicidin A
Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy- [ACD/Index Name]
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzoxol-1-one
More...

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

Q58EXN1G4M [DBID]
UNII:Q58EXN1G4M [DBID]
C10633 [DBID]
UNII-Q58EXN1G4M [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 644.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 282.4±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.32
ACD/KOC (pH 5.5): 1584.38
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.32
ACD/KOC (pH 7.4): 1584.38
Polar Surface Area: 72 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 288.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  58.07
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4350
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2500
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.2208 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.137 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  644.8
      Log Koc:  2.809 

 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 = 0.884 (BCF = 7.657)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.7E+008  hours   (3.208E+007 days)
    Half-Life from Model Lake :   8.4E+009  hours   (3.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00922         0.422        1000       
   Water     24.8            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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