ChemSpider 2D Image | tert-Butyl methyl imidodicarbonate | C7H13NO4

tert-Butyl methyl imidodicarbonate

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID9655574

More details:

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

Carbamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Imidodicarbonate de méthyle et de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Methyl 2-methyl-2-propanyl imidodicarbonate [ACD/IUPAC Name]
Methyl-2-methyl-2-propanylimidodicarbonat [German] [ACD/IUPAC Name]
MFCD01321176 [MDL number]
tert-Butyl methyl imidodicarbonate
[66389-76-2] [RN]
66389-76-2 [RN]
Imidodicarbonic acid, 1,1-dimethylethyl methyl ester (9CI)
Iminodicarboxylic acid tert-butyl methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 230.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.2±18.7 °C
Index of Refraction: 1.433
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 132.34
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 105.70
Polar Surface Area: 65 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 159.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.783  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3381
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4019.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4802
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  94.9 Pa (0.712 mm Hg)
  Log Koa (Koawin est  ): 5.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-008 
       Octanol/air (Koa) model:  1.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  8.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8546 E-12 cm3/molecule-sec
      Half-Life =     2.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.15
      Log Koc:  1.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.924E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.443  days   
  Kb Half-Life at pH 7:     204.434  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.414 (BCF = 2.592)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      462.6  hours   (19.28 days)
    Half-Life from Model Lake :       5158  hours   (214.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             66.6         1000       
   Water     41.3            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 696 hr

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