ChemSpider 2D Image | 2-[(5S,8S,8aS)-3,8-Dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid | C15H22O2

2-[(5S,8S,8aS)-3,8-Dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID149979

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(5S,8S,8aS)-3,8-Dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid [ACD/IUPAC Name]
2-[(5S,8S,8aS)-3,8-Dimethyl-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylsäure [German] [ACD/IUPAC Name]
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-, (5S,8S,8aS)- [ACD/Index Name]
Acide 2-[(5S,8S,8aS)-3,8-diméthyl-1,2,4,5,6,7,8,8a-octahydro-5-azulényl]acrylique [French] [ACD/IUPAC Name]
57110-46-0 [RN]
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-, (5S-(5α,8β,8aα))-
Aciphyllic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 280.0±10.2 °C
Index of Refraction: 1.522
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 77.96
ACD/KOC (pH 5.5): 369.23
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 5.92
Polar Surface Area: 37 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 223.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  2.813
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2534 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 :   2.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7087
   Biowin2 (Non-Linear Model)     :   0.5803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0459  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2349
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 9.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.000357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1763 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   577.849976 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.856 Min
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  661.6
      Log Koc:  2.821 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      370.4  hours   (15.43 days)
    Half-Life from Model Lake :       4169  hours   (173.7 days)

 Removal In Wastewater Treatment:
    Total removal:              82.18  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.45  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00369         0.0464       1000       
   Water     16.5            360          1000       
   Soil      57              720          1000       
   Sediment  26.5            3.24e+003    0          
     Persistence Time: 608 hr

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