ChemSpider 2D Image | Tris(2-ethylbutyl) 1,2,3-propanetricarboxylate | C24H44O6

Tris(2-ethylbutyl) 1,2,3-propanetricarboxylate

  • Molecular FormulaC24H44O6
  • Average mass428.603 Da
  • Monoisotopic mass428.313782 Da
  • ChemSpider ID190866

More details:

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

1,2,3-Propanetricarboxylate de tris(2-éthylbutyle) [French] [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, tris(2-ethylbutyl) ester [ACD/Index Name]
Tris(2-ethylbutyl) 1,2,3-propanetricarboxylate [ACD/IUPAC Name]
Tris(2-ethylbutyl)-1,2,3-propantricarboxylat [German] [ACD/IUPAC Name]
5333-55-1 [RN]
5822-66-2 [RN]
TRIS(2-ETHYLBUTYL) PROPANE-1,2,3-TRICARBOXYLATE

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

NSC2420 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 479.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 200.1±23.2 °C
Index of Refraction: 1.455
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82252.07
ACD/KOC (pH 5.5): 114773.50
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82252.07
ACD/KOC (pH 7.4): 114773.50
Polar Surface Area: 79 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 436.6±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.66E-006 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):  0.0007854
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0660
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8116
   Biowin6 (MITI Non-Linear Model):   0.8735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4967
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8633 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.269E+005
      Log Koc:  5.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.220E-002  L/mol-sec
  Kb Half-Life at pH 8:     190.097  days   
  Kb Half-Life at pH 7:       5.205  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.113 (BCF = 1.296e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.246E+004  hours   (3436 days)
    Half-Life from Model Lake : 8.997E+005  hours   (3.749E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0403          9.93         1000       
   Water     1.74            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 3.71e+003 hr

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