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Search term: 480-56-8 (Found by synonym)

ChemSpider 2D Image | Lecanoricacid | C16H14O7

Lecanoricacid

  • Molecular FormulaC16H14O7
  • Average mass318.278 Da
  • Monoisotopic mass318.073944 Da
  • ChemSpider ID89997

More details:






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

4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoesäure [German] [ACD/IUPAC Name]
4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoic acid [ACD/IUPAC Name]
Acide 4-[(2,4-dihydroxy-6-méthylbenzoyl)oxy]-2-hydroxy-6-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl- [ACD/Index Name]
lecanoric acid
Lecanoricacid
o-orsellinate depside
2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester
2,4-dihydroxy-6-methyl-benzoic acid, 4-carboxy-3-hydroxy-5-methylphenyl ester
4-((2,4-Dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2172778 [DBID]
C02868 [DBID]
CHEBI:15871 [DBID]
DivK1c_006246 [DBID]
KBio1_001190 [DBID]
KBio2_000979 [DBID]
KBio2_003547 [DBID]
KBio2_006115 [DBID]
KBio3_001123 [DBID]
KBioGR_002089 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 557.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 208.3±23.6 °C
Index of Refraction: 1.675
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.05
Polar Surface Area: 124 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 213.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  16.08
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.412E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4038
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7944
   Biowin6 (MITI Non-Linear Model):   0.6875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3904
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  9.1E+004 
   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 = 201.2120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 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    :  1792
      Log Koc:  3.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.820E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.450  days   
  Kb Half-Life at pH 7:     284.500  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+012  hours   (7.744E+010 days)
    Half-Life from Model Lake : 2.028E+013  hours   (8.448E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.21e-005       1.28         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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