ChemSpider 2D Image | Tripentyl phosphate | C15H33O4P

Tripentyl phosphate

  • Molecular FormulaC15H33O4P
  • Average mass308.394 Da
  • Monoisotopic mass308.211639 Da
  • ChemSpider ID68185

More details:

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

219-773-2 [EINECS]
2528-38-3 [RN]
Phosphate de tripentyle [French] [ACD/IUPAC Name]
Phosphoric acid, tripentyl ester [ACD/Index Name]
Tripentyl phosphate [ACD/IUPAC Name]
Tripentylphosphat [German] [ACD/IUPAC Name]
[2528-38-3] [RN]
MFCD00015348
Phosphoric Acid Triamyl Ester
PHOSPHORIC ACID TRI-N-AMYL ESTER
More...

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

NSC 202805 [DBID]
NSC202805 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1895 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 2528383; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol'chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) 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: 321.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 162.3±39.3 °C
Index of Refraction: 1.437
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14363.02
ACD/KOC (pH 5.5): 32911.26
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14363.02
ACD/KOC (pH 7.4): 32911.26
Polar Surface Area: 55 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 319.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.3318
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.865 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 :   7.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -3.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2400
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5664  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6753  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5436
   Biowin6 (MITI Non-Linear Model):   0.4913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4831
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00869 Pa (6.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0790 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+004
      Log Koc:  4.074 

 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 = 1.595 (BCF = 39.31)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.4  hours   (5.81 days)
    Half-Life from Model Lake :       1668  hours   (69.51 days)

 Removal In Wastewater Treatment:
    Total removal:              85.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.23  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.399           3.09         1000       
   Water     19              208          1000       
   Soil      55.9            416          1000       
   Sediment  24.7            1.87e+003    0          
     Persistence Time: 359 hr

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