ChemSpider 2D Image | Pimaric acid | C20H30O2

Pimaric acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID191072
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(+)-Pimaric acid
127-27-5 [RN]
13a-Methyl-13-vinylpodocarp-8(14)-ene-15-oic Acid
1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)- [ACD/Index Name]
88R98Z71NI
Acide pimara-8(14),15-dién-18-oïque [French] [ACD/IUPAC Name]
Dextropimaric acid
d-Pimaric acid
Pimara-8(14),15-dien-18-oic acid [ACD/IUPAC Name]
Pimara-8(14),15-dien-18-säure [German] [ACD/IUPAC Name]
More...

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

487-36-5; 498-15-7; 5890-28-8; 6899-64-5 [DBID]
C09159 [DBID]
NCGC00017305-01 [DBID]
NSC2956 [DBID]
TNP00231 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 413.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±6.0 kJ/mol
    Flash Point: 198.7±23.4 °C
    Index of Refraction: 1.538
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.60
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 4051.64
    ACD/KOC (pH 5.5): 7474.52
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 64.01
    ACD/KOC (pH 7.4): 118.09
    Polar Surface Area: 37 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 286.5±5.0 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) =  6.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  391.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
        MP  (exp database):  218.5 deg C
        Subcooled liquid VP: 1.37E-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):  0.09232
           log Kow used: 6.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.18588 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.96E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.087E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.45  (KowWin est)
      Log Kaw used:  -3.613  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.063
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1245
       Biowin2 (Non-Linear Model)     :   0.0030
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2590  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3853
       Biowin6 (MITI Non-Linear Model):   0.0907
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2738
     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):  0.00183 Pa (1.37E-005 mm Hg)
      Log Koa (Koawin est  ): 10.063
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00164 
           Octanol/air (Koa) model:  0.00284 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.056 
           Mackay model           :  0.116 
           Octanol/air (Koa) model:  0.185 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 130.3941 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.984 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
          Half-Life =     0.151 Days (at 7E11 mol/cm3)
          Half-Life =      3.634 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.102E+004
          Log Koc:  4.323 
    
     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 = 1.750 (BCF = 56.23)
           log Kow used: 6.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      172.6  hours   (7.192 days)
        Half-Life from Model Lake :       2029  hours   (84.54 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.36  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.58  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       0.0212          1.28         1000       
       Water     2.75            900          1000       
       Soil      31.2            1.8e+003     1000       
       Sediment  66              8.1e+003     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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