ChemSpider 2D Image | di-tert-butyl 2-butynedioate | C12H18O4

di-tert-butyl 2-butynedioate

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID474646

More details:

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

1,4-Bis(1,1-dimethylethyl) 2-butynedioate
1,4-di-tert-butyl but-2-ynedioate
266-135-4 [EINECS]
2-Butynedioate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-Butynedioic acid di-tert-butyl ester
2-Butynedioic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
66086-33-7 [RN]
Bis(2-methyl-2-propanyl) 2-butynedioate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2-butindioat [German] [ACD/IUPAC Name]
di(tert-butyl) 2-butynedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1957547 [DBID]
01105_FLUKA [DBID]
270822_ALDRICH [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: 318.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 125.0±18.8 °C
Index of Refraction: 1.457
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.21
ACD/KOC (pH 5.5): 1627.31
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.21
ACD/KOC (pH 7.4): 1627.31
Polar Surface Area: 53 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0476  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  276.7
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1279.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.122E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8641
   Biowin6 (MITI Non-Linear Model):   0.8582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0339
 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):  6.08 Pa (0.0456 mm Hg)
  Log Koa (Koawin est  ): 7.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  2.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3112 E-12 cm3/molecule-sec
      Half-Life =     2.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.08
      Log Koc:  1.725 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.634E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.078  days   
  Kb Half-Life at pH 7:     220.776  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.159 (BCF = 14.41)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1639  hours   (68.27 days)
    Half-Life from Model Lake :   1.8E+004  hours   (750 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            59.2         1000       
   Water     22.4            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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