ChemSpider 2D Image | Triacetyl phosphate | C6H9O7P

Triacetyl phosphate

  • Molecular FormulaC6H9O7P
  • Average mass224.105 Da
  • Monoisotopic mass224.008591 Da
  • ChemSpider ID14349489

More details:

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

Phosphate de triacétyle [French] [ACD/IUPAC Name]
Triacetyl phosphate [ACD/IUPAC Name]
Triacetylphosphat [German] [ACD/IUPAC Name]
590-54-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 276.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 135.1±42.9 °C
Index of Refraction: 1.432
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.82
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.82
Polar Surface Area: 106 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 162.2±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) =  -3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00849  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.45  (KowWin est)
  Log Kaw used:  -7.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.4567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  1.17 Pa (0.00874 mm Hg)
  Log Koa (Koawin est  ): 3.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  8.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1265 E-12 cm3/molecule-sec
      Half-Life =    84.567 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.2
      Log Koc:  2.248 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.646E+005  L/mol-sec
  Kb Half-Life at pH 8:       4.212  seconds
  Kb Half-Life at pH 7:      42.119  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+005  hours   (1.739E+004 days)
    Half-Life from Model Lake : 4.553E+006  hours   (1.897E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0295          2.03e+003    1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 969 hr


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