ChemSpider 2D Image | Di-tert-butyl dicarbonate | C10H18O5

Di-tert-butyl dicarbonate

  • Molecular FormulaC10H18O5
  • Average mass218.247 Da
  • Monoisotopic mass218.115417 Da
  • ChemSpider ID81704

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

Bis(2-methyl-2-propanyl) dicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)dicarbonat [German] [ACD/IUPAC Name]
BOC anhydride
Boc2O
BOC-anhydride
Carbonic acid, (1,1-dimethylethoxy)carbonyl 1,1-dimethylethyl ester [ACD/Index Name]
di(tert-butyl) carbonate
Di(tert-butyl) dicarbonate
Dicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
di-t-Butyl dicarbonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

205249_ALDRICH [DBID]
34660_FLUKA [DBID]
361941_ALDRICH [DBID]
436267_ALDRICH [DBID]
CCRIS 2598 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.29
ACD/KOC (pH 5.5): 481.74
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.29
ACD/KOC (pH 7.4): 481.74
Polar Surface Area: 62 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 207.0±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0288  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  892.9
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1745.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -1.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2758
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 2.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  1.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.52
      Log Koc:  1.677 

 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 = 0.738 (BCF = 5.475)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.862  hours
    Half-Life from Model Lake :      144.2  hours   (6.008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.24  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               48.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.7            256          1000       
   Water     46.2            900          1000       
   Soil      17.9            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 184 hr




                    

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