ChemSpider 2D Image | cannabidiolic acid | C22H30O4

cannabidiolic acid

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID141099
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1244-58-2 [RN]
2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-pentylbenzoesäure [German] [ACD/IUPAC Name]
2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-pentylbenzoic acid [ACD/IUPAC Name]
Acide 2,4-dihydroxy-3-[(1R,6R)-6-isopropényl-3-méthyl-2-cyclohexén-1-yl]-6-pentylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl- [ACD/Index Name]
cannabidiolic acid
1212405-12-3 [RN]
2,?4-?DIHYDROXY-?3-?[(1R,?6R)-?3-?METHYL-?6-?(1-?METHYLETHENYL)-?2-?CYCLOHEXEN-?1-?YL]-?6-?PENTYL-?BENZOIC ACID
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl-benzoic acid
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid
More...

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

FJX8O3OJCD [DBID]
C10784 [DBID]
UNII:FJX8O3OJCD [DBID]
  • Miscellaneous
    • Chemical Class:

      A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-<ital>p</ital>-mentha-1,8-dien-3-yl (limonene) group. ChEBI CHEBI:3359

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 288.9±26.6 °C
Index of Refraction: 1.565
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.87
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 313.64
ACD/KOC (pH 5.5): 338.72
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 143.27
ACD/KOC (pH 7.4): 154.72
Polar Surface Area: 78 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 319.2±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.003158
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085501 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 :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2031
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3138
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0649
 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):  3.69E-008 Pa (2.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.2 
       Octanol/air (Koa) model:  2.04E+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 = 352.5461 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.844 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   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    :  2.5E+005
      Log Koc:  5.398 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.849E+007  hours   (1.604E+006 days)
    Half-Life from Model Lake : 4.199E+008  hours   (1.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0126          0.336        1000       
   Water     3.78            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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