ChemSpider 2D Image | 12-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2,7-dodecadiynoic acid | C21H24O4

12-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2,7-dodecadiynoic acid

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID128920

More details:

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

12-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2,7-dodecadiinsäure [German] [ACD/IUPAC Name]
12-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2,7-dodecadiynoic acid [ACD/IUPAC Name]
2,7-Dodecadiynoic acid, 12-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)- [ACD/Index Name]
Acide 12-(2,4,5-triméthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)-2,7-dodécadiynoïque [French] [ACD/IUPAC Name]
12-(2,4,5-TRIMETHYL-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL)DODECA-2,7-DIYNOIC ACID
2,3,5-Trimethyl-6-(11-carboxy-5,10-undecadiynyl)-1,4-benzoquinone
90316-11-3 [RN]
A1777

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

AA 1777 [DBID]
AA-1777 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 280.3±25.2 °C
Index of Refraction: 1.538
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 8.10
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 301.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-008 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):  0.6746
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74068 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 :   6.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6718
   Biowin2 (Non-Linear Model)     :   0.1102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4632
   Biowin6 (MITI Non-Linear Model):   0.1922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 17.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  1.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1624 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.793499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.859 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.7
      Log Koc:  2.682 

 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: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+011  hours   (7.367E+009 days)
    Half-Life from Model Lake : 1.929E+012  hours   (8.036E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       6.05e-006       1.22         1000       
   Water     11.7            360          1000       
   Soil      69.2            720          1000       
   Sediment  19.1            3.24e+003    0          
     Persistence Time: 950 hr

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