ChemSpider 2D Image | Dibutyl phenyl phosphate | C14H23O4P

Dibutyl phenyl phosphate

  • Molecular FormulaC14H23O4P
  • Average mass286.304 Da
  • Monoisotopic mass286.133392 Da
  • ChemSpider ID16382

More details:






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

219-772-7 [EINECS]
2528-36-1 [RN]
Dibutyl phenyl phosphate [ACD/IUPAC Name]
Dibutyl-phenylphosphat [German] [ACD/IUPAC Name]
Phosphate de dibutyle et de phényle [French] [ACD/IUPAC Name]
Phosphoric acid, dibutyl phenyl ester [ACD/Index Name]
4-06-00-00710 [Beilstein]
4-06-00-00710 (Beilstein Handbook Reference) [Beilstein]
Butyl phenyl phosphate ((BuO)2(PhO)PO)
Di(n-butyl) phenyl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LXX4UW7ZYD [DBID]
BRN 2140519 [DBID]
CCRIS 4604 [DBID]
HSDB 2604 [DBID]
UNII:LXX4UW7ZYD [DBID]
UNII-LXX4UW7ZYD [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1889 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 2528361; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gandhe, B.R.; Purnanand; Prasad, R.; Danikhel, R.K.; Shinde, S.K.; Srivastava, R.K.; Batra, B.S.; Rao, K.M., Use of gas chromatographic retention indices for quantitative structure activity relationship studies of dialkyl phenyl phosphates, Pestic. Sci., 29, 1990, 379-385.) NIST Spectra nist ri
      2596 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 200 C; CAS no: 2528361; Active phase: DB-Wax; Carrier gas: N2; Data type: Kovats RI; Authors: Gandhe, B.R.; Purnanand; Prasad, R.; Danikhel, R.K.; Shinde, S.K.; Srivastava, R.K.; Batra, B.S.; Rao, K.M., Use of gas chromatographic retention indices for quantitative structure activity relationship studies of dialkyl phenyl phosphates, Pestic. Sci., 29, 1990, 379-385.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 333.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 169.1±40.7 °C
Index of Refraction: 1.482
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.70
ACD/KOC (pH 5.5): 3327.94
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.70
ACD/KOC (pH 7.4): 3327.94
Polar Surface Area: 55 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 265.9±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) =  4.11
    Log Kow (Exper. database match) =  4.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    BP  (exp database):  155 @ 1 mm Hg deg C
    Subcooled liquid VP: 5.55E-005 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):  3.326
       log Kow used: 4.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  96 mg/L (25 deg C)
        Exper. Ref:  SAEGER,VW ET AL. (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.439 mg/L
    Wat Sol (Exper. database match) =  96.00
       Exper. Ref:  SAEGER,VW ET AL. (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (exp database)
  Log Kaw used:  -4.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2701
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3389  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4430  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.1990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4655
 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):  0.0074 Pa (5.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1740 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.4
      Log Koc:  2.637 

 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 = 1.808 (BCF = 64.25)
       log Kow used: 4.27 (expkow database)

 Volatilization from Water:
    Henry LC:  5.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1967  hours   (81.97 days)
    Half-Life from Model Lake :  2.16E+004  hours   (900.2 days)

 Removal In Wastewater Treatment:
    Total removal:              43.66  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.673           4.57         1000       
   Water     25.9            208          1000       
   Soil      69.7            416          1000       
   Sediment  3.75            1.87e+003    0          
     Persistence Time: 296 hr




                    

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