ChemSpider 2D Image | sargaquinoic acid | C27H36O4

sargaquinoic acid

  • Molecular FormulaC27H36O4
  • Average mass424.572 Da
  • Monoisotopic mass424.261353 Da
  • ChemSpider ID7978220
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,6E,10E)-6,10-Dimethyl-12-(5-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrienoic acid [ACD/IUPAC Name]
(2Z,6E,10E)-6,10-Dimethyl-12-(5-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatriensäure [German] [ACD/IUPAC Name]
2,6,10-Dodecatrienoic acid, 6,10-dimethyl-12-(5-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-, (2Z,6E,10E)- [ACD/Index Name]
Acide (2Z,6E,10E)-6,10-diméthyl-12-(5-méthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)-2-(4-méthyl-3-pentén-1-yl)-2,6,10-dodécatriénoïque [French] [ACD/IUPAC Name]
sargaquinoic acid
70363-87-0 [RN]
  • Miscellaneous
    • Compound Source:

      Iryanthera juruensis (Myristicaceae) Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1021/jf063451x]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1021/jf063451x]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 603.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 332.8±28.0 °C
Index of Refraction: 1.533
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 27182.09
ACD/KOC (pH 5.5): 33954.82
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 460.47
ACD/KOC (pH 7.4): 575.21
Polar Surface Area: 71 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 405.0±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) =  8.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.0001631
       log Kow used: 8.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.80  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6318
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4180
 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):  8.89E-008 Pa (6.67E-010 mm Hg)
  Log Koa (Koawin est  ): 18.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.7 
       Octanol/air (Koa) model:  1.67E+006 
   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 = 321.4324 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.959 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   138.668747 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.901 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+004
      Log Koc:  4.137 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.338E+008  hours   (2.224E+007 days)
    Half-Life from Model Lake : 5.823E+009  hours   (2.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00212         0.159        1000       
   Water     1.86            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

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