ChemSpider 2D Image | b-Pimaric Acid | C20H30O2

b-Pimaric Acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID191771
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

(-)-Levopimaric acid
(1R)-1,2,3,4,4a,4ba,5,9,10,10aa-Decahydro-1,4ab-dimethyl-7-(1-methylethyl)-1a-phenanthrenecarboxylic Acid
[1R-(1a,4ab,4ba,10aa)]-1,2,3,4,4a,4b,5,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrene Carboxylic Acid
13-Isopropylpodocarpa-8(14),12-dien-15-oic Acid
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,9,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bS,10aR)- [ACD/Index Name]
79-54-9 [RN]
Abieta-8(14),12-dien-18-oic acid [ACD/IUPAC Name]
Abieta-8(14),12-dien-18-säure [German] [ACD/IUPAC Name]
Acide abiéta-8(14),12-dién-18-oïque [French] [ACD/IUPAC Name]
b-Pimaric Acid

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

6073C2A77I [DBID]
C11888 [DBID]
NSC4827 [DBID]
UNII:6073C2A77I [DBID]
UNII-6073C2A77I [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: 429.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±6.0 kJ/mol
    Flash Point: 204.6±23.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 3283.90
    ACD/KOC (pH 5.5): 6415.50
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 51.86
    ACD/KOC (pH 7.4): 101.31
    Polar Surface Area: 37 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 40.8±5.0 dyne/cm
    Molar Volume: 284.6±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) =  6.46
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
        MP  (exp database):  173.5 deg C
        Subcooled liquid VP: 1.1E-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):  0.0896
           log Kow used: 6.46 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  48.4 mg/L (20 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.27663 mg/L
        Wat Sol (Exper. database match) =  48.40
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.76E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.417E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.46  (KowWin est)
      Log Kaw used:  -3.559  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.019
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3084
       Biowin2 (Non-Linear Model)     :   0.0165
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2353
       Biowin6 (MITI Non-Linear Model):   0.0440
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9180
     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):  0.00147 Pa (1.1E-005 mm Hg)
      Log Koa (Koawin est  ): 10.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00205 
           Octanol/air (Koa) model:  0.00256 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0688 
           Mackay model           :  0.141 
           Octanol/air (Koa) model:  0.17 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 277.6241 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.739 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
          Half-Life =     0.001 Days (at 7E11 mol/cm3)
          Half-Life =      1.650 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.199E+004
          Log Koc:  4.342 
     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: 6.46 (estimated)
     Volatilization from Water:
        Henry LC:  6.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      152.4  hours   (6.35 days)
        Half-Life from Model Lake :       1808  hours   (75.35 days)
     Removal In Wastewater Treatment:
        Total removal:              93.38  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.60  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       0.000461        0.0267       1000       
       Water     2.74            900          1000       
       Soil      30.9            1.8e+003     1000       
       Sediment  66.3            8.1e+003     0          
         Persistence Time: 2.8e+003 hr

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