ChemSpider 2D Image | 2,6-di-tert-butylnaphthalene-1,5-diyl diacetate | C22H28O4

2,6-di-tert-butylnaphthalene-1,5-diyl diacetate

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID1475036

More details:

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

1,5-Naphthalenediol, 2,6-bis(1,1-dimethylethyl)-, diacetate [ACD/Index Name]
2,6-Bis(2-methyl-2-propanyl)-1,5-naphthalenediyl diacetate [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-1,5-naphthalindiyl-diacetat [German] [ACD/IUPAC Name]
2,6-di-tert-butylnaphthalene-1,5-diyl diacetate
Diacétate de 2,6-bis(2-méthyl-2-propanyl)-1,5-naphtalènediyle [French] [ACD/IUPAC Name]
(5-acetyloxy-2,6-ditert-butylnaphthalen-1-yl) acetate
376372-22-4 [RN]

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

ZINC02299663 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 230.4±27.1 °C
    Index of Refraction: 1.536
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10811.42
    ACD/KOC (pH 5.5): 26856.06
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10811.42
    ACD/KOC (pH 7.4): 26856.06
    Polar Surface Area: 53 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 332.2±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 5.02E-006 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):  0.02978
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.166E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5583
   Biowin2 (Non-Linear Model)     :   0.9346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.1917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5070
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3348 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+004
      Log Koc:  4.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.060 (BCF = 1.148e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2178  hours   (90.75 days)
    Half-Life from Model Lake : 2.392E+004  hours   (996.6 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0895          5.79         1000       
   Water     3.37            900          1000       
   Soil      34.2            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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