ChemSpider 2D Image | Tributyl citrate | C18H32O7

Tributyl citrate

  • Molecular FormulaC18H32O7
  • Average mass360.443 Da
  • Monoisotopic mass360.214813 Da
  • ChemSpider ID6261

More details:

Featured data source
The Merck Index Online

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

Tributyl citrate [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester [ACD/Index Name]
201-071-2 [EINECS]
77-94-1 [RN]
Citrate de tributyle [French] [ACD/IUPAC Name]
Citric acid tri-n-butyl ester
Citric acid, tributyl ester (8CI)
MFCD00027217 [MDL number]
tributyl 2-hydroxypropane-1,2,3-tricarboxylate
Tributylcitrat [German] [ACD/IUPAC Name]
More...

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

827D5B1B6S [DBID]
27497_FLUKA [DBID]
AI3-00394 [DBID]
BRN 1806072 [DBID]
NSC 8491 [DBID]
NSC8491 [DBID]
ST5409699 [DBID]
UNII:827D5B1B6S [DBID]
UNII-827D5B1B6S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10266
  • Gas Chromatography

    • Retention Index (Kovats):

      2404 (estimated with error: 89) NIST Spectra mainlib_71233, replib_132976
      2150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 77941; 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):

      2150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77941; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 389.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 120.7±12.2 °C
Index of Refraction: 1.465
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.06
ACD/KOC (pH 5.5): 2536.34
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.01
ACD/KOC (pH 7.4): 2536.02
Polar Surface Area: 99 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 333.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    MP  (exp database):  -20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.37
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -6.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2398
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5061  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6683  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2834
   Biowin6 (MITI Non-Linear Model):   0.9904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1114
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 10.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0423 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.6
      Log Koc:  2.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.145E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.918  years  
  Kb Half-Life at pH 7:      19.183  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.826 (BCF = 66.99)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+005  hours   (1.323E+004 days)
    Half-Life from Model Lake : 3.465E+006  hours   (1.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.168           16           1000       
   Water     19.1            208          1000       
   Soil      80.3            416          1000       
   Sediment  0.387           1.87e+003    0          
     Persistence Time: 443 hr

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