ChemSpider 2D Image | Acetyl trihexyl citrate | C26H46O8

Acetyl trihexyl citrate

  • Molecular FormulaC26H46O8
  • Average mass486.639 Da
  • Monoisotopic mass486.319275 Da
  • ChemSpider ID81817

More details:






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

1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester [ACD/Index Name]
24817-92-3 [RN]
2-Acétoxy-1,2,3-propanetricarboxylate de trihexyle [French] [ACD/IUPAC Name]
Acetyl trihexyl citrate
trihexyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
Trihexyl 2-acetoxy-1,2,3-propanetricarboxylate [ACD/IUPAC Name]
Trihexyl 2-acetoxypropane-1,2,3-tricarboxylate
Trihexyl-2-acetoxy-1,2,3-propantricarboxylat [German] [ACD/IUPAC Name]
[24817-92-3]
1,2,3-TRIHEXYL 2-(ACETYLOXY)PROPANE-1,2,3-TRICARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z94E579Y3C [DBID]
388963_ALDRICH [DBID]
UNII:Z94E579Y3C [DBID]
UNII-Z94E579Y3C [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 205.2±27.4 °C
Index of Refraction: 1.462
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 10.11
ACD/LogD (pH 5.5): 8.95
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1765619.88
ACD/LogD (pH 7.4): 8.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1765619.88
Polar Surface Area: 105 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 471.7±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 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):  0.0005805
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3539
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3675  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7152  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.5486
   Biowin6 (MITI Non-Linear Model):   0.9976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3596
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  49.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9345 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.744E+006
      Log Koc:  6.676 

 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 = 2.991 (BCF = 980.6)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.24E+005  hours   (2.6E+004 days)
    Half-Life from Model Lake : 6.807E+006  hours   (2.836E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.218           11.2         1000       
   Water     5.32            208          1000       
   Soil      39.4            416          1000       
   Sediment  55.1            1.87e+003    0          
     Persistence Time: 796 hr




                    

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