ChemSpider 2D Image | (-)-Polygodial | C15H22O2

(-)-Polygodial

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID65414
  • defined stereocentres - 3 of 3 defined stereocentres


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

(-)-Polygodial
(1R,4aS,8aS)-5,5,8a-Triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphtalènedicarbaldéhyde [French] [ACD/IUPAC Name]
(1R,4aS,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalenedicarbaldehyde [ACD/IUPAC Name]
(1R,4aS,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalindicarbaldehyd [German] [ACD/IUPAC Name]
(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
[1R-(1a,4ab,8aa)]-1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R,4aS,8aS)- [ACD/Index Name]
33118-34-2 [RN]
5FAF7T66M7
6754-20-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009806 [DBID]
AIDS-009806 [DBID]
C09712 [DBID]
NCI60_003460 [DBID]
NSC372407 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ion Channels Tocris Bioscience 3197
      Transient Receptor Potential Channels Tocris Bioscience 3197
      TRPA1 Tocris Bioscience 3197
      TRPA1 channel activator (EC50 = 400 nM) that is selective against TRPV1, TRPV2, TRPV3, TRPV4 and TRPM8 channels. Acts as an analgesic via desensitization of sensory neurons. Also exhibits antifungal a ctivity via inhibition of mitochondrial ATPase. Tocris Bioscience 3197
      TRPA1 channel activator (EC50 = 400 nM) that is selective against TRPV1, TRPV2, TRPV3, TRPV4 and TRPM8 channels. Acts as an analgesic via desensitization of sensory neurons. Also exhibits antifungal activity via inhibition of mitochondrial ATPase. Tocris Bioscience 3197
      TRPA1 channel activator; analgesic and antifungal Tocris Bioscience 3197

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

Density: 1.1±0.1 g/cm3
Boiling Point: 330.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 124.0±22.9 °C
Index of Refraction: 1.570
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.11
ACD/KOC (pH 5.5): 2941.60
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.11
ACD/KOC (pH 7.4): 2941.60
Polar Surface Area: 34 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 216.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000553 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):  44.52
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.411E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8374
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0842
   Biowin6 (MITI Non-Linear Model):   0.9437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  0.0737 Pa (0.000553 mm Hg)
  Log Koa (Koawin est  ): 8.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  5.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.00464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.4735 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.5
      Log Koc:  2.453 

 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 = 1.835 (BCF = 68.35)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4461  hours   (185.9 days)
    Half-Life from Model Lake : 4.879E+004  hours   (2033 days)

 Removal In Wastewater Treatment:
    Total removal:               9.08  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           2.87         1000       
   Water     18.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.802           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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