ChemSpider 2D Image | Orsellinic acid | C8H8O4

Orsellinic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID61385

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2,4-Dihydroxy-6-methylbenzenecarboxylic Acid
2,4-Dihydroxy-6-methylbenzoesäure [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-methylbenzoic acid [ACD/IUPAC Name]
2,4-Dihydroxy-6-methyl-benzoic acid
480-64-8 [RN]
6-Methyl-b-resorcylic Acid
Acide 2,4-dihydroxy-6-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl- [ACD/Index Name]
o-Orsellinic acid
Orcinolcarboxylic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

11XLA0494B [DBID]
C01839 [DBID]
CCRIS 4693 [DBID]
CHEBI:32807 [DBID]
DivK1c_006216 [DBID]
KBio1_001160 [DBID]
KBio2_001074 [DBID]
KBio2_003642 [DBID]
KBio2_006210 [DBID]
KBio3_002107 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 391.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 204.7±18.8 °C
Index of Refraction: 1.646
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    MP  (exp database):  176 dec deg C
    Subcooled liquid VP: 1.07E-005 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):  1.123e+004
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   7.39E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.733E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7752
   Biowin6 (MITI Non-Linear Model):   0.8376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7005
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.658E+008  hours   (1.941E+007 days)
    Half-Life from Model Lake : 5.081E+009  hours   (2.117E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.17e-005       1.28         1000       
   Water     28.5            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 657 hr




                    

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