ChemSpider 2D Image | Triisobutyl phosphate | C12H27O4P

Triisobutyl phosphate

  • Molecular FormulaC12H27O4P
  • Average mass266.314 Da
  • Monoisotopic mass266.164703 Da
  • ChemSpider ID29088

More details:

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

Triisobutyl phosphate [ACD/IUPAC Name]
126-71-6 [RN]
204-798-3 [EINECS]
6MKE1AR3GB
Isobutyl phosphate [ACD/IUPAC Name]
Phosphate de triisobutyle [French] [ACD/IUPAC Name]
Phosphoric acid, triisobutyl ester
Phosphoric acid, triisobutyl ester (8CI)
Phosphoric acid, tris(2-methylpropyl) ester [ACD/Index Name]
TIBP
More...

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

92035_FLUKA [DBID]
AI3-07850 [DBID]
BRN 1710574 [DBID]
NCIOpen2_002692 [DBID]
NSC 62222 [DBID]
NSC62222 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1483 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 126716; 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):

      1483 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 126716; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126716; 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: 126716; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 125.8±38.8 °C
Index of Refraction: 1.427
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.85
ACD/KOC (pH 5.5): 2457.76
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.85
ACD/KOC (pH 7.4): 2457.76
Polar Surface Area: 55 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 271.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0128  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  264 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.22
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  475.57 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 :   3.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.765E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9347
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0732
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4661
 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):  1.72 Pa (0.0129 mm Hg)
  Log Koa (Koawin est  ): 7.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-006 
       Octanol/air (Koa) model:  7.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-005 
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8147 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1112
      Log Koc:  3.046 

 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 = 1.290 (BCF = 19.51)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      301.2  hours   (12.55 days)
    Half-Life from Model Lake :       3422  hours   (142.6 days)

 Removal In Wastewater Treatment:
    Total removal:              15.65  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.30  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.323           3.26         1000       
   Water     24.3            360          1000       
   Soil      74              720          1000       
   Sediment  1.33            3.24e+003    0          
     Persistence Time: 466 hr

Click to predict properties on the Chemicalize site


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