ChemSpider 2D Image | olivetolic acid | C12H16O4

olivetolic acid

  • Molecular FormulaC12H16O4
  • Average mass224.253 Da
  • Monoisotopic mass224.104858 Da
  • ChemSpider ID2104822

More details:

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

2,4-Dihydroxy-6-pentylbenzoesäure [German] [ACD/IUPAC Name]
2,4-dihydroxy-6-pentyl-benzoic acid
2,4-Dihydroxy-6-pentylbenzoic acid [ACD/IUPAC Name]
491-72-5 [RN]
Acide 2,4-dihydroxy-6-pentylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-pentyl- [ACD/Index Name]
olivetolic acid
2,4-Bis(Oxidanyl)-6-Pentyl-Benzoic Acid
2,4-Dihydroxy-6-pentylbenzoate [ACD/IUPAC Name]
2,4-Dihydroxy-6-pentylbenzoic acid|2,4-Dihydroxy-6-pentyl-benzoic acid|2-Amyl-4,6-Dihydroxy-Benzoic Acid
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  • Miscellaneous

    • Chemical Class:

      A member of the class of benzoic acids that is salicylic acid in which the hydrogens <ital>ortho</ital>- and <ital>para</ital>- to the carboxy group are replaced by a pentyl and a hydroxy group, respe ctively. ChEBI CHEBI:66955
      A member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respe; ctively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66955
      A member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. ChEBI CHEBI:66955

    • Compound Source:

      cannabinoid biosynthesis PlantCyc CPD-7165, CPD-7165, CPD-7165
      Cannabis sativa PlantCyc CPD-7165
      Humulus lupulus var. lupulus PlantCyc CPD-7165
      Linum usitatissimum PlantCyc CPD-7165

    • Bio Activity:

      3,5,7-trioxododecanoyl-CoA -> olivetolate + coenzyme A + H+ PlantCyc CPD-7165, CPD-7165, CPD-7165
      geranyl diphosphate + olivetolate -> cannabigerolate + diphosphate PlantCyc CPD-7165, CPD-7165
      olivetolate + geranyl diphosphate -> cannabigerolate + diphosphate PlantCyc CPD-7165

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 212.2±19.7 °C
Index of Refraction: 1.581
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.38
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 78 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 181.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.47E-007 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):  122.8
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.35 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 :   5.07E-012  atm-m3/mole
   Group Method:   3.22E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.854E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2124
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6598
   Biowin6 (MITI Non-Linear Model):   0.7103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6311
 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):  7.29E-005 Pa (5.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  3.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0910 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.8
      Log Koc:  2.891 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+008  hours   (7.206E+006 days)
    Half-Life from Model Lake : 1.887E+009  hours   (7.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.000252        1.25         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.746           3.24e+003    0          
     Persistence Time: 784 hr

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