ChemSpider 2D Image | (E,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenediol | C31H42O2

(E,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenediol

  • Molecular FormulaC31H42O2
  • Average mass446.664 Da
  • Monoisotopic mass446.318481 Da
  • ChemSpider ID4945263
  • Double-bond stereo - Double-bond stereo


More details:






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

(E,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenediol
1,4-Naphthalenediol, 2-methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-
1,4-Naphthalenediol, 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]- [ACD/Index Name]
2-Méthyl-3-[(2E,6E,10E)-3,7,11,15-tétraméthyl-2,6,10,14-hexadécatétraén-1-yl]-1,4-naphtalènediol [French] [ACD/IUPAC Name]
2-Methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]-1,4-naphthalenediol [ACD/IUPAC Name]
2-Methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]-1,4-naphthalindiol [German] [ACD/IUPAC Name]
2-METHYL-3-[(2E,6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-2,6,10,14-TETRAEN-1-YL]NAPHTHALENE-1,4-DIOL
39776-45-9 [RN]
Menahydroquinone-4
Mkh-4 cpd

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

Density: 1.0±0.1 g/cm3
Boiling Point: 611.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 253.5±22.8 °C
Index of Refraction: 1.574
Molar Refractivity: 145.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 10.53
ACD/LogD (pH 5.5): 9.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3976187.00
ACD/LogD (pH 7.4): 9.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3970886.25
Polar Surface Area: 40 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 440.3±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) =  12.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 4.12E-012 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):  3.366e-007
       log Kow used: 12.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1686e-005 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 :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.00  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8759
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1751  (months      )
   Biowin4 (Primary Survey Model) :   3.1456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4138
 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):  5.49E-010 Pa (4.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+003 
       Octanol/air (Koa) model:  3.43E+006 
   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 = 556.5229 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.838 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 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    :  9.375E+008
      Log Koc:  8.972 

 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: 12.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.071E+005  hours   (2.946E+004 days)
    Half-Life from Model Lake : 7.714E+006  hours   (3.214E+005 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       0.00121         0.119        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




                    

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