ChemSpider 2D Image | 2,3-Diethyl 1,1-bis(2-methyl-2-propanyl) 1,1,2,3-propanetetracarboxylate | C19H32O8

2,3-Diethyl 1,1-bis(2-methyl-2-propanyl) 1,1,2,3-propanetetracarboxylate

  • Molecular FormulaC19H32O8
  • Average mass388.453 Da
  • Monoisotopic mass388.209717 Da
  • ChemSpider ID201846

More details:






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

1,1,2,3-Propanetétracarboxylate de 2,3-diéthyle et de 1,1-bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,1,2,3-Propanetetracarboxylic acid, 1,1-bis(1,1-dimethylethyl) 2,3-diethyl ester [ACD/Index Name]
2,3-Diethyl 1,1-bis(2-methyl-2-propanyl) 1,1,2,3-propanetetracarboxylate [ACD/IUPAC Name]
2,3-Diethyl-1,1-bis(2-methyl-2-propanyl)-1,1,2,3-propantetracarboxylat [German] [ACD/IUPAC Name]
1,1-DI-TERT-BUTYL 2,3-DIETHYL PROPANE-1,1,2,3-TETRACARBOXYLATE
5467-28-7 [RN]
63270-13-3 [RN]

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

NSC28110 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 182.5±27.4 °C
Index of Refraction: 1.456
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 562.93
ACD/KOC (pH 5.5): 3238.75
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.88
ACD/KOC (pH 7.4): 3238.47
Polar Surface Area: 105 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 356.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-005  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  3.444
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8915
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1168
   Biowin6 (MITI Non-Linear Model):   0.9584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0353
 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):  0.00483 Pa (3.62E-005 mm Hg)
  Log Koa (Koawin est  ): 12.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8223 E-12 cm3/molecule-sec
      Half-Life =     1.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+004
      Log Koc:  4.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.691E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.299  years  
  Kb Half-Life at pH 7:      12.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.871E+007  hours   (1.196E+006 days)
    Half-Life from Model Lake : 3.131E+008  hours   (1.305E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000304        44.1         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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