ChemSpider 2D Image | tert-Butyl carbonate | C9H18O3

tert-Butyl carbonate

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID8395130

More details:

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

246-240-1 [EINECS]
34619-03-9 [RN]
Bis(2-methyl-2-propanyl) carbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)carbonat [German] [ACD/IUPAC Name]
Carbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Carbonic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
Di-tert-butyl carbonate
tert-Butyl carbonate
24424-99-5 [RN]
CARBONIC ACID BIS(1 1-DIMETHYLETHYL) ESTER
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 185.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 67.1±7.8 °C
    Index of Refraction: 1.419
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.68
    ACD/KOC (pH 5.5): 528.18
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.68
    ACD/KOC (pH 7.4): 528.18
    Polar Surface Area: 36 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 26.6±3.0 dyne/cm
    Molar Volume: 187.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  174.8
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.997E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -0.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2967
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.1694
 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):  83.3 Pa (0.625 mm Hg)
  Log Koa (Koawin est  ): 3.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-008 
       Octanol/air (Koa) model:  1.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.29E-007 

 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): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.7
      Log Koc:  2.136 

 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 = 1.578 (BCF = 37.81)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.574  hours
    Half-Life from Model Lake :      127.9  hours   (5.327 days)

 Removal In Wastewater Treatment:
    Total removal:              58.90  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.58  percent
    Total to Air:               55.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.2            256          1000       
   Water     25.8            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.537           8.1e+003     0          
     Persistence Time: 322 hr

    Click to predict properties on the Chemicalize site


    Advertisement