ChemSpider 2D Image | Di-(2-ethylhexyl)phosphoric acid | C16H35O4P

Di-(2-ethylhexyl)phosphoric acid

  • Molecular FormulaC16H35O4P
  • Average mass322.421 Da
  • Monoisotopic mass322.227295 Da
  • ChemSpider ID8918

More details:

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

Bis(2-ethylhexyl) hydrogen phosphate [ACD/IUPAC Name]
Bis(2-ethylhexyl) phosphate [ACD/IUPAC Name]
Bis(2-ethylhexyl)hydrogen phosphate
Bis(2-ethylhexyl)hydrogenphosphat [German] [ACD/IUPAC Name]
Di-(2-ethylhexyl)phosphoric acid [Wiki]
Hydrogénophosphate de bis(2-éthylhexyle) [French] [ACD/IUPAC Name]
Phosphoric acid, bis(2-ethylhexyl) ester [ACD/Index Name]
141-65-1 [RN]

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

AI3-23072 [DBID]
BRN 1712988 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 191.7±23.2 °C
Index of Refraction: 1.449
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 6.00
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 4.65
Polar Surface Area: 66 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 327.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    MP  (exp database):  -60 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05926
       log Kow used: 6.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  182 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83431 mg/L
    Wat Sol (Exper. database match) =  182.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -5.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.8926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1895
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3784 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+004
      Log Koc:  4.235 

 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 = 1.694 (BCF = 49.48)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+004  hours   (1066 days)
    Half-Life from Model Lake : 2.792E+005  hours   (1.163E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.138           3.93         1000       
   Water     6.78            360          1000       
   Soil      38.9            720          1000       
   Sediment  54.2            3.24e+003    0          
     Persistence Time: 1.05e+003 hr


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