ChemSpider 2D Image | Gyrophoric acid | C24H20O10

Gyrophoric acid

  • Molecular FormulaC24H20O10
  • Average mass468.410 Da
  • Monoisotopic mass468.105652 Da
  • ChemSpider ID119550

More details:

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

4-({4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoesäure [German] [ACD/IUPAC Name]
4-({4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoic acid [ACD/IUPAC Name]
4-Carboxy-3-hydroxy-5-methylphenyl 4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoate
548-89-0 [RN]
Acide 4-({4-[(2,4-dihydroxy-6-méthylbenzoyl)oxy]-2-hydroxy-6-méthylbenzoyl}oxy)-2-hydroxy-6-méthylbenzoïque [French] [ACD/IUPAC Name]
BAQ44A6C6H
Benzoic acid, 4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester [ACD/Index Name]
Gyrophoric acid [Wiki]
[548-89-0] [RN]
4-({4-[(2,4-dihydroxy-6-methylphenyl)carbonyloxy]-2-hydroxy-6-methylphenyl}carbonyloxy)-2-hydroxy-6-methylbenzoic acid
More...

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

AIDS117564 [DBID]
AIDS-117564 [DBID]
DivK1c_006388 [DBID]
KBio1_001332 [DBID]
KBioGR_001322 [DBID]
NCI60_015819 [DBID]
NSC646006 [DBID]
SPBio_000195 [DBID]
SpecPlus_000292 [DBID]
Spectrum2_000208 [DBID]
More...
  • Miscellaneous

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

Density: 1.5±0.1 g/cm3
Boiling Point: 693.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 238.5±25.0 °C
Index of Refraction: 1.686
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 19.51
ACD/KOC (pH 5.5): 37.05
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 171 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 311.3±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-018  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.01792
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038832 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 :   1.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -17.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6770
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8136
   Biowin6 (MITI Non-Linear Model):   0.4841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  5.76E-013 Pa (4.32E-015 mm Hg)
  Log Koa (Koawin est  ): 23.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+006 
       Octanol/air (Koa) model:  6.21E+010 
   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 = 201.4880 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 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    :  5.006E+004
      Log Koc:  4.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.994E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.004  days   
  Kb Half-Life at pH 7:      10.035  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.566E+015  hours   (2.736E+014 days)
    Half-Life from Model Lake : 7.162E+016  hours   (2.984E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.000313        1.27         1000       
   Water     2.52            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.65e+003 hr

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