ChemSpider 2D Image | 3,4-Di-tert-butoxycyclobut-3-ene-1,2-dione | C12H18O4

3,4-Di-tert-butoxycyclobut-3-ene-1,2-dione

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID13530951

More details:






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

3,4-Bis[(2-methyl-2-propanyl)oxy]-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3,4-Bis[(2-methyl-2-propanyl)oxy]-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3,4-Bis[(2-méthyl-2-propanyl)oxy]-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
3,4-Di-tert-butoxycyclobut-3-ene-1,2-dione
3-Cyclobutene-1,2-dione, 3,4-bis(1,1-dimethylethoxy)- [ACD/Index Name]
66478-66-8 [RN]
[66478-66-8]
1H-Indole-6-carbothioamide [ACD/Index Name] [ACD/IUPAC Name]
2,3-(Di-tert-butoxy)cyclobutenedione
3,4-bis(1,1-dimethylethoxy)-3-Cyclobutene-1,2-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 331.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 144.1±30.7 °C
Index of Refraction: 1.475
Molar Refractivity: 58.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.34
ACD/KOC (pH 5.5): 210.27
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 210.27
Polar Surface Area: 53 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 208.6±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000425  (Modified Grain method)
    Subcooled liquid VP: 0.00209 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):  400.7
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21954 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4228
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1796
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8243
 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):  0.279 Pa (0.00209 mm Hg)
  Log Koa (Koawin est  ): 8.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000389 
       Mackay model           :  0.000861 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3735 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.300 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.014 (BCF = 10.32)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+005  hours   (5048 days)
    Half-Life from Model Lake : 1.322E+006  hours   (5.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0414          2.17         1000       
   Water     21.9            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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