ChemSpider 2D Image | Plastoquinone 1 | C27H42O4

Plastoquinone 1

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID9822399

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Benzenediol, 2-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethyl-2,6,10-hexadecatrien-1-yl]-6-methyl- [ACD/Index Name]
2-[(2E,6E,10E,14R)-14,15-Dihydroxy-3,7,11,15-tetramethyl-2,6,10-hexadecatrien-1-yl]-6-methyl-1,4-benzenediol [ACD/IUPAC Name]
2-[(2E,6E,10E,14R)-14,15-Dihydroxy-3,7,11,15-tétraméthyl-2,6,10-hexadécatrién-1-yl]-6-méthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(2E,6E,10E,14R)-14,15-Dihydroxy-3,7,11,15-tetramethyl-2,6,10-hexadecatrien-1-yl]-6-methyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-geranylgeranyl-6-methylhydroquinone
Plastoquinone 1
2-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 256.9±26.1 °C
Index of Refraction: 1.552
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20360.20
ACD/KOC (pH 5.5): 42248.53
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20348.54
ACD/KOC (pH 7.4): 42224.32
Polar Surface Area: 81 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 408.2±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) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-015  (Modified Grain method)
    Subcooled liquid VP: 9.33E-013 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):  0.0006444
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.001E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.3229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.1448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5167
 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):  1.24E-010 Pa (9.33E-013 mm Hg)
  Log Koa (Koawin est  ): 20.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+004 
       Octanol/air (Koa) model:  4.84E+007 
   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 = 451.4985 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.057 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 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    :  1.735E+005
      Log Koc:  5.239 

 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 = 2.415 (BCF = 259.9)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.26E+010  hours   (2.192E+009 days)
    Half-Life from Model Lake : 5.738E+011  hours   (2.391E+010 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       0.00155         0.155        1000       
   Water     1.4             1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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