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ChemSpider 2D Image | Triisopropyl phosphate | C9H21O4P

Triisopropyl phosphate

  • Molecular FormulaC9H21O4P
  • Average mass224.234 Da
  • Monoisotopic mass224.117752 Da
  • ChemSpider ID61495

More details:

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

Triisopropyl phosphate [ACD/IUPAC Name]
208-150-0 [EINECS]
513-02-0 [RN]
Isopropyl phosphate [ACD/IUPAC Name]
MFCD00015490
NSC 62275
Phosphate de triisopropyle [French] [ACD/IUPAC Name]
Phosphoric acid triisopropyl ester
Phosphoric acid, tris(1-methylethyl) ester [ACD/Index Name]
Phosphoric acid, tris(1-methylethyl) ester (9CI)
More...

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

NSC 46370 [DBID]
554669_ALDRICH [DBID]
NCIOpen2_002645 [DBID]
NSC46370 [DBID]
NSC62275 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1182 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 513020; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1182 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513020; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 513020; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1180 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2 min) ^ 8 0C/min -> 125 0C ^ 15 0C/min -> 280 0C; CAS no: 513020; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsunoda, N., The sarin incidents in Japan and mass spectrometry, J. MAss Spectrom. Soc. Japan, 53(3), 2005, 157-163.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 102.4±38.8 °C
Index of Refraction: 1.417
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.25
ACD/KOC (pH 5.5): 408.86
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.25
ACD/KOC (pH 7.4): 408.86
Polar Surface Area: 55 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 221.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  219 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  501.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16352 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 :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.126E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9547
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8574  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3881
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 6.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  5.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  4.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3137 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.156 (BCF = 1.432)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      646.2  hours   (26.92 days)
    Half-Life from Model Lake :       7175  hours   (299 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           2.13         1000       
   Water     30.6            360          1000       
   Soil      69              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 421 hr

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