ChemSpider 2D Image | Di-tert-butyl phthalate | C16H22O4

Di-tert-butyl phthalate

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID108599

More details:

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

1,2-Benzenedicarboxylic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
1,2-Bis(1,1-dimethylethyl) 1,2-benzenedicarboxylate
250-204-0 [EINECS]
30448-43-2 [RN]
Bis(2-methyl-2-propanyl) phthalate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-phthalat [German] [ACD/IUPAC Name]
Di-tert-butyl phthalate
Phtalate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
"1,2-DI-TERT-BUTYL PHTHALATE"
1,2-Benzenedicarboxylic acid bis(1,1-dimethylethyl) ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 325.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 149.5±18.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1060.23
    ACD/KOC (pH 5.5): 5095.43
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1060.23
    ACD/KOC (pH 7.4): 5095.43
    Polar Surface Area: 53 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 264.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.931
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   5.11E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.6851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3478
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 8.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.00957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7529 E-12 cm3/molecule-sec
      Half-Life =     6.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.2
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.881E-002  L/mol-sec
  Kb Half-Life at pH 8:     278.453  days   
  Kb Half-Life at pH 7:       7.624  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.679 (BCF = 477.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1913  hours   (79.72 days)
    Half-Life from Model Lake : 2.101E+004  hours   (875.5 days)

 Removal In Wastewater Treatment:
    Total removal:              50.15  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            146          1000       
   Water     13.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  8.06            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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