ChemSpider 2D Image | Tributyl citrate acetate | C20H34O8

Tributyl citrate acetate

  • Molecular FormulaC20H34O8
  • Average mass402.479 Da
  • Monoisotopic mass402.225372 Da
  • ChemSpider ID6259

More details:






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

0ZBX0N59RZ
1,2,3-Propanetricarboxylic acid, 2- (acetyloxy)-, tributyl ester
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester [ACD/Index Name]
201-067-0 [EINECS]
2-Acétoxy-1,2,3-propanetricarboxylate de tributyle [French] [ACD/IUPAC Name]
4OV1XVO4&OV1&1OV4 [WLN]
77-90-7 [RN]
ACETYL TRIBUTYL CITRATE
Acetyl tri-n-butyl citrate
Acetyltributyl citrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

388378_ALDRICH [DBID]
AI3-00659 [DBID]
AI3-01999 [DBID]
BRN 1801199 [DBID]
BRN 2303316 [DBID]
Caswell No. 005AB [DBID]
CCRIS 3409 [DBID]
FEMA No. 3080 [DBID]
FEMA No. 3083 [DBID]
HSDB 656 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2594 (estimated with error: 47) NIST Spectra mainlib_107140, replib_135354, replib_232971, replib_26531
      2253 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 77907; 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
      2224 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 77907; 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):

      2253 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77907; 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
      2224 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77907; 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
      2221.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 77907; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 175.1±27.4 °C
Index of Refraction: 1.458
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2179.33
ACD/KOC (pH 5.5): 8534.30
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2179.33
ACD/KOC (pH 7.4): 8534.30
Polar Surface Area: 105 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 372.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-006  (Modified Grain method)
    MP  (exp database):  -80 deg C
    BP  (exp database):  172 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6464
       log Kow used: 4.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5 mg/L ( deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4396 mg/L
    Wat Sol (Exper. database match) =  5.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3940
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5535  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.8367  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.5025
   Biowin6 (MITI Non-Linear Model):   0.9972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2037
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4562 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.205E+005
      Log Koc:  5.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.755E-002  L/mol-sec
  Kb Half-Life at pH 8:     139.394  days   
  Kb Half-Life at pH 7:       3.816  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.600 (BCF = 39.82)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.107E+006  hours   (1.295E+005 days)
    Half-Life from Model Lake :  3.39E+007  hours   (1.412E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0112          17.8         1000       
   Water     17.6            208          1000       
   Soil      79.7            416          1000       
   Sediment  2.67            1.87e+003    0          
     Persistence Time: 475 hr




                    

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