ChemSpider 2D Image | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid | C30H46O4

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID10187855
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid [ACD/IUPAC Name]
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methyl-5-heptensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-methyl-4-hexen-1-yl]-2,3,3a,4,5,6,7,8,9,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyéthyl)-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,5,6,7,8,9,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-hepténoïque [French] [ACD/IUPAC Name]
Pinicolic acid C

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

Density: 1.1±0.0 g/cm3
Boiling Point: 605.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±0.0 kJ/mol
Flash Point: 334.1±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 136.8±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.01
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 74216.92
ACD/KOC (pH 5.5): 33967.83
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 92.04
ACD/KOC (pH 7.4): 42.13
Polar Surface Area: 75 Å2
Polarizability: 54.2±0.0 10-24cm3
Surface Tension: 43.7±0.0 dyne/cm
Molar Volume: 435.6±0.0 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) =  10.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  6.513e-006
       log Kow used: 10.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9995e-005 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 :   8.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.10  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1170
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1941
 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):  7.47E-008 Pa (5.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.2 
       Octanol/air (Koa) model:  9.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.4655 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.579 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.593750 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.985 Min
   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    :  1.82E+007
      Log Koc:  7.260 

 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: 10.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+006  hours   (6.447E+004 days)
    Half-Life from Model Lake : 1.688E+007  hours   (7.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00518         0.342        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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