ChemSpider 2D Image | 3,7-Bis(2-methyl-2-propanyl)-1,5-naphthalenedicarboxylic acid | C20H24O4

3,7-Bis(2-methyl-2-propanyl)-1,5-naphthalenedicarboxylic acid

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID688060

More details:

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

1,5-Naphthalenedicarboxylic acid, 3,7-bis(1,1-dimethylethyl)- [ACD/Index Name]
3,7-Bis(2-methyl-2-propanyl)-1,5-naphthalenedicarboxylic acid [ACD/IUPAC Name]
3,7-Bis(2-methyl-2-propanyl)-1,5-naphthalindicarbonsäure [German] [ACD/IUPAC Name]
Acide 3,7-bis(2-méthyl-2-propanyl)-1,5-naphtalènedicarboxylique [French] [ACD/IUPAC Name]
20870-41-1 [RN]
3,7-ditert-butyl-1,5-naphthalenedicarboxylic acid
3,7-ditert-butylnaphthalene-1,5-dicarboxylic acid
3,7-di-tert-butylnaphthalene-1,5-dicarboxylic acid
3,7-Di-tert-butyl-naphthalene-1,5-dicarboxylic acid
AC1LG0FX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00789177 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 280.6±26.6 °C
    Index of Refraction: 1.587
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 7.13
    ACD/KOC (pH 5.5): 12.85
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 4.29
    Polar Surface Area: 75 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 282.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-010  (Modified Grain method)
    Subcooled liquid VP: 4.4E-008 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):  0.01434
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016358 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   1.28E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5771
   Biowin2 (Non-Linear Model)     :   0.4363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2249  (months      )
   Biowin4 (Primary Survey Model) :   3.0825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6596
   Biowin6 (MITI Non-Linear Model):   0.3384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1604
 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):  5.87E-006 Pa (4.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  2.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8105 E-12 cm3/molecule-sec
      Half-Life =     1.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.218E+004
      Log Koc:  4.625 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.289E+009  hours   (3.454E+008 days)
    Half-Life from Model Lake : 9.043E+010  hours   (3.768E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       8.36e-006       32.9         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

    Click to predict properties on the Chemicalize site


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