ChemSpider 2D Image | 2-[(9E)-14-Methoxy-9-pentadecen-6-yl]-1,4-benzoquinone | C22H34O3

2-[(9E)-14-Methoxy-9-pentadecen-6-yl]-1,4-benzoquinone

  • Molecular FormulaC22H34O3
  • Average mass346.504 Da
  • Monoisotopic mass346.250793 Da
  • ChemSpider ID4947623

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-[(4E)-9-methoxy-1-pentyl-4-decen-1-yl]- [ACD/Index Name]
2-[(9E)-14-Methoxy-9-pentadecen-6-yl]-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(9E)-14-Methoxy-9-pentadecen-6-yl]-1,4-benzoquinone [ACD/IUPAC Name]
2-[(9E)-14-Méthoxy-9-pentadécén-6-yl]-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-[(9E)-14-METHOXYPENTADEC-9-EN-6-YL]CYCLOHEXA-2,5-DIENE-1,4-DIONE
97987-89-8 [RN]
Ardisianone A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 447.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 190.7±25.7 °C
Index of Refraction: 1.498
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41752.38
ACD/KOC (pH 5.5): 70642.61
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41752.38
ACD/KOC (pH 7.4): 70642.61
Polar Surface Area: 43 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 351.1±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 2.96E-006 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):  0.01683
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2938
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2268
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.4810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.285 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.194 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.312500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.312500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.922 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.291 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1933
      Log Koc:  3.286 

 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 = 2.837 (BCF = 687.7)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+006  hours   (4.366E+004 days)
    Half-Life from Model Lake : 1.143E+007  hours   (4.763E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0039          1.1          1000       
   Water     2.24            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  57.5            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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