ChemSpider 2D Image | 2-Azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl-1,4-benzoquinone | C18H27N3O3

2-Azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl-1,4-benzoquinone

  • Molecular FormulaC18H27N3O3
  • Average mass333.425 Da
  • Monoisotopic mass333.205231 Da
  • ChemSpider ID111821

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl- [ACD/Index Name]
2-Azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Azido-5-(3,7-diméthyloctyl)-6-méthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Azido-5-(3,7-dimethyloctyl)-6-methoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
2-AZIDO-5-(3,7-DIMETHYLOCTYL)-6-METHOXY-3-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
3-azido-2-methyl-5-methoxy-6-(3,7-dimethyloctyl)-1,4-benzoquinone
95727-24-5 [RN]
Azido-Q

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12948.10
ACD/KOC (pH 5.5): 30556.63
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12948.10
ACD/KOC (pH 7.4): 30556.63
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-013  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  1.807e+004
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2546
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2423
 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):  1.22E-008 Pa (9.12E-011 mm Hg)
  Log Koa (Koawin est  ): 12.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  0.627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1922 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.030 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.734E+011  hours   (4.056E+010 days)
    Half-Life from Model Lake : 1.062E+013  hours   (4.424E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000263        2.49         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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