PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 2-Methyl-3-[(2E,7R,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthoquinone | C31H46O2

2-Methyl-3-[(2E,7R,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthoquinone

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID5408933
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,4-Naphthalenedione, 2-methyl-3-[(2E,7R,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- [ACD/Index Name]
2-Methyl-3-[(2E,7R,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Methyl-3-[(2E,7R,11S)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthoquinone [ACD/IUPAC Name]
2-Méthyl-3-[(2E,7R,11S)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]

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

ZINC03831330 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 546.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 200.4±27.1 °C
Index of Refraction: 1.511
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 12.25
ACD/LogD (pH 5.5): 9.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3622088.00
ACD/LogD (pH 7.4): 9.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3622088.00
Polar Surface Area: 34 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 467.8±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) =  11.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-009  (Modified Grain method)
    MP  (exp database):  -20 deg C
    BP  (exp database):  142.5 @ 0.001 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.482e-007
       log Kow used: 11.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5071e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.71  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5466
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0096
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1180
 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):  7.36E-007 Pa (5.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08 
       Octanol/air (Koa) model:  2.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7088 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.996E+006
      Log Koc:  6.477 

 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: 11.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1143  hours   (47.6 days)
    Half-Life from Model Lake : 1.264E+004  hours   (526.7 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       0.00434         0.432        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement