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Search term: JHEWMLHQNRHTQX-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Lobaric acid | C25H28O8

Lobaric acid

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID65927

More details:

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

11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl- [ACD/Index Name]
3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid
522-53-2 [RN]
8-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carbonsäure [German] [ACD/IUPAC Name]
8-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid [ACD/IUPAC Name]
Acide 8-hydroxy-3-méthoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylique [French] [ACD/IUPAC Name]
Lobaric acid
11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-
11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-6-pentyl-1-valeryl-
8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid

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

KBio2_001106 [DBID]
KBio2_003674 [DBID]
KBio2_006242 [DBID]
KBio3_002293 [DBID]
KBioGR_001925 [DBID]
KBioSS_001106 [DBID]
SDCCGMLS-0066497.P001 [DBID]
SPBio_000280 [DBID]
Spectrum_000626 [DBID]
Spectrum2_000310 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 225.7±25.0 °C
Index of Refraction: 1.580
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 27.19
ACD/KOC (pH 5.5): 50.18
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 21.84
ACD/KOC (pH 7.4): 40.31
Polar Surface Area: 119 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 360.7±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-016  (Modified Grain method)
    Subcooled liquid VP: 2.06E-013 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):  0.007725
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5392
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8579  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9139
   Biowin6 (MITI Non-Linear Model):   0.7458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1921
 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):  2.75E-011 Pa (2.06E-013 mm Hg)
  Log Koa (Koawin est  ): 18.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+005 
       Octanol/air (Koa) model:  6.85E+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 =  65.9136 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 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    :  1.207E+004
      Log Koc:  4.082 

 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: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.314E+011  hours   (1.797E+010 days)
    Half-Life from Model Lake : 4.706E+012  hours   (1.961E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.122           3.9          1000       
   Water     10.7            360          1000       
   Soil      53.8            720          1000       
   Sediment  35.3            3.24e+003    0          
     Persistence Time: 875 hr


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