ChemSpider 2D Image | tert-Butyl [2-(dimethylamino)-2-oxoethyl]carbamate | C9H18N2O3

tert-Butyl [2-(dimethylamino)-2-oxoethyl]carbamate

  • Molecular FormulaC9H18N2O3
  • Average mass202.251 Da
  • Monoisotopic mass202.131744 Da
  • ChemSpider ID9576333

More details:






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

[2-(Diméthylamino)-2-oxoéthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[2-(dimethylamino)-2-oxoethyl]carbamate
2-Methyl-2-propanyl [2-(dimethylamino)-2-oxoethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(dimethylamino)-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
72287-76-4 [RN]
Carbamic acid, N-[2-(dimethylamino)-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl [2-(dimethylamino)-2-oxoethyl]carbamate
[72287-76-4] [RN]
2-[(tert-butoxy)carbonylamino]-N,N-dimethylacetamide
butyldimethylaminooxoethylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00015757 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15000]
    • Safety:

      20/21/22 Novochemy [NC-15000]
      20/21/36/37/39 Novochemy [NC-15000]
      GHS07; GHS09 Novochemy [NC-15000]
      H332; H403 Novochemy [NC-15000]
      IRRITANT Matrix Scientific 045498
      P309+P311; P211; P242 Novochemy [NC-15000]
      Warning Novochemy [NC-15000]
      Xn Novochemy [NC-15000]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.4±23.2 °C
Index of Refraction: 1.457
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.56
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.55
Polar Surface Area: 59 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 193.8±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000891  (Modified Grain method)
    Subcooled liquid VP: 0.00305 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):  2085
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0824e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -6.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.8923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.2530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4379
 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):  0.407 Pa (0.00305 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.00059 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5708 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.8
      Log Koc:  1.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+005  hours   (7366 days)
    Half-Life from Model Lake : 1.929E+006  hours   (8.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.061           10.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 932 hr




                    

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