ChemSpider 2D Image | Di-tert-butyl-iminodicarboxylate | C10H19NO4

Di-tert-butyl-iminodicarboxylate

  • Molecular FormulaC10H19NO4
  • Average mass217.262 Da
  • Monoisotopic mass217.131409 Da
  • ChemSpider ID246393

More details:






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

Bis(2-methyl-2-propanyl) imidodicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)imidodicarbonat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
Di-t-butyl iminodicarboxylate
di-tert-butyl imidodicarbonate
Di-tert-butyl-iminodicarboxylate [Wiki]
Imidodicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(boc)2nh di-tert-butyl iminodicarboxylate
[51779-32-9]
51779-32-9 [RN]
More...

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

34716_FLUKA [DBID]
375276_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC131088 [DBID]
ZINC01717885 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Crystal Novochemy [NC-01195]
    • Safety:

      20/21/22 Novochemy [NC-01195]
      20/21/36/37/39 Novochemy [NC-01195]
      26-37 Alfa Aesar L20325
      26-37-60 Alfa Aesar L20325
      36/37/38 Alfa Aesar L20325
      GHS07; GHS09 Novochemy [NC-01195]
      H304; H403 Novochemy [NC-01195]
      H315-H319-H335 Alfa Aesar L20325
      IRRITANT Matrix Scientific 071753
      Irritant SynQuest 4156-1-44
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L20325
      P309+P311; P211; P242 Novochemy [NC-01195]
      Warning Alfa Aesar L20325
      Warning Novochemy [NC-01195]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L20325
      Xn Novochemy [NC-01195]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.4±18.7 °C
Index of Refraction: 1.442
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.42
ACD/KOC (pH 5.5): 482.62
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 34.65
ACD/KOC (pH 7.4): 424.21
Polar Surface Area: 65 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 209.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  142.2
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0556
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 6.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  9.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  7.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7037 E-12 cm3/molecule-sec
      Half-Life =     2.888 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.4
      Log Koc:  2.027 

 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 = 1.462 (BCF = 29)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      220.5  hours   (9.189 days)
    Half-Life from Model Lake :       2529  hours   (105.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.24  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            69.3         1000       
   Water     20.2            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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