ChemSpider 2D Image | 4-tert-Butylphenyl diphenyl phosphate | C22H23O4P

4-tert-Butylphenyl diphenyl phosphate

  • Molecular FormulaC22H23O4P
  • Average mass382.389 Da
  • Monoisotopic mass382.133392 Da
  • ChemSpider ID63604

More details:

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

t-Butylphenyl diphenyl phosphate
4-(2-Methyl-2-propanyl)phenyl diphenyl phosphate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-diphenylphosphat [German] [ACD/IUPAC Name]
4-tert-Butylphenyl diphenyl phosphate
56803-37-3 [RN]
DIPHENYL P-TERT-BUTYLPHENYL PHOSPHATE
Phosphate de 4-(2-méthyl-2-propanyl)phényle et de diphényle [French] [ACD/IUPAC Name]
Phosphoric acid, 4-(1,1-dimethylethyl)phenyl diphenyl ester [ACD/Index Name]
Phosphoric acid, p-tert-butylphenyl diphenyl ester
p-tert-Butylphenyl diphenyl phosphate
More...

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

095BM86XTF [DBID]
AI3-18184 [DBID]
BRN 3436583 [DBID]
NSC 2885 [DBID]
NSC2885 [DBID]
UNII:095BM86XTF [DBID]
UNII-095BM86XTF [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: 433.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 229.1±43.2 °C
Index of Refraction: 1.567
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7717.95
ACD/KOC (pH 5.5): 21099.13
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7717.95
ACD/KOC (pH 7.4): 21099.13
Polar Surface Area: 55 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 324.6±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  0.008905
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0657 E-12 cm3/molecule-sec
      Half-Life =     0.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.737E+004
      Log Koc:  4.573 

 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 = 3.610 (BCF = 4072)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+004  hours   (463.2 days)
    Half-Life from Model Lake : 1.214E+005  hours   (5060 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.141           21.3         1000       
   Water     2.29            900          1000       
   Soil      36              1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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