ChemSpider 2D Image | Bis(2-methyl-2-propanyl) (2E)-2-butenedioate | C12H20O4

Bis(2-methyl-2-propanyl) (2E)-2-butenedioate

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID4765083

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-Butenedioic acid, bis(1,1-dimethylethyl) ester, (2E)- [ACD/Index Name]
Bis(2-methyl-2-propanyl) (2E)-2-butenedioate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2E)-2-butendioat [German] [ACD/IUPAC Name]
(Z)-t-BuO2CCHCHCO2Bu-t
[7633-38-7] [RN]
1,4-di-tert-butyl (2E)-but-2-enedioate
1,4-di-tert-butyl (2Z)-but-2-enedioate
18305-60-7 [RN]
2-Butenedioic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 273.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 123.4±18.2 °C
Index of Refraction: 1.451
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.29
ACD/KOC (pH 5.5): 942.13
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.29
ACD/KOC (pH 7.4): 942.13
Polar Surface Area: 53 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 227.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0709  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.48
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  886.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-007  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -4.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6194
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8705
   Biowin6 (MITI Non-Linear Model):   0.8580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1132
 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):  8.93 Pa (0.067 mm Hg)
  Log Koa (Koawin est  ): 8.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-007 
       Octanol/air (Koa) model:  6.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-005 
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  0.00549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9127 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   8.8437 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.352 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.209 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.95E-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 :  2.953E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.161  days   
  Kb Half-Life at pH 7:     271.614  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7900  hours   (329.2 days)
    Half-Life from Model Lake : 8.631E+004  hours   (3596 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.412           29.4         1000       
   Water     13.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


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