ChemSpider 2D Image | Vatiquinone | C29H44O3

Vatiquinone

  • Molecular FormulaC29H44O3
  • Average mass440.658 Da
  • Monoisotopic mass440.329041 Da
  • ChemSpider ID13116386

  • 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-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl]-3,5,6-trimethyl- [ACD/Index Name]
2-[(6E,10E)-3-Hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl]-3,5,6-trimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(6E,10E)-3-Hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl]-3,5,6-trimethyl-1,4-benzoquinone [ACD/IUPAC Name]
2-[(6E,10E)-3-Hydroxy-3,7,11,15-tétraméthyl-6,10,14-hexadécatrién-1-yl]-3,5,6-triméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
Vatiquinone [INN] [USAN]
1213269-98-7 [RN]
6O85FK9I0X
D10407
Vatiquinone (JAN/USAN)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 565.6±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 309.9±23.6 °C
Index of Refraction: 1.512
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 8.18
ACD/BCF (pH 5.5): 970852.06
ACD/KOC (pH 5.5): 671696.00
ACD/LogD (pH 7.4): 8.18
ACD/BCF (pH 7.4): 970852.06
ACD/KOC (pH 7.4): 671696.00
Polar Surface Area: 54 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 450.5±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) =  9.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-011 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):  2.79e-005
       log Kow used: 9.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.71  (KowWin est)
  Log Kaw used:  -8.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3675
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9683  (months      )
   Biowin4 (Primary Survey Model) :   3.0141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9312
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 18.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  4.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.8828 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.259 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.787506 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.477 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.207E+004
      Log Koc:  4.506 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+007  hours   (7.818E+005 days)
    Half-Life from Model Lake : 2.047E+008  hours   (8.529E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00159         0.156        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement