ChemSpider 2D Image | bis(tert-butylphenyl) phosphate | C20H27O4P

bis(tert-butylphenyl) phosphate

  • Molecular FormulaC20H27O4P
  • Average mass362.400 Da
  • Monoisotopic mass362.164703 Da
  • ChemSpider ID11434479

More details:

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

bis(tert-butylphenyl) phosphate
Bis[2-(2-methyl-2-propanyl)phenyl] hydrogen phosphate [ACD/IUPAC Name]
Bis[2-(2-methyl-2-propanyl)phenyl]hydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de bis[2-(2-méthyl-2-propanyl)phényle] [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.3±29.6 °C
Index of Refraction: 1.535
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 320.4±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  0.009963
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -7.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2072
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9741  (months      )
   Biowin4 (Primary Survey Model) :   3.0180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0732
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  42.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8151 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6415
      Log Koc:  3.807 

 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 = 3.676 (BCF = 4742)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+006  hours   (6.55E+004 days)
    Half-Life from Model Lake : 1.715E+007  hours   (7.146E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0862          26.2         1000       
   Water     1.57            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 5.22e+003 hr

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