ChemSpider 2D Image | Tert-Butyl 2-Methylhydrazinecarboxylate | C6H14N2O2

Tert-Butyl 2-Methylhydrazinecarboxylate

  • Molecular FormulaC6H14N2O2
  • Average mass146.188 Da
  • Monoisotopic mass146.105530 Da
  • ChemSpider ID10259506

More details:






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

1,1-Dimethylethyl 2-methylhydrazinecarboxylate
127799-54-6 [RN]
2-Methyl-2-propanyl 2-methylhydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-methylhydrazincarboxylat [German] [ACD/IUPAC Name]
2-Méthylhydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
Tert-Butyl 2-Methylhydrazinecarboxylate
[127799-54-6] [RN]
1-(t-butyloxy)carbonyl-2-methylhydrazine
1-N-Boc-2-Methylhydrazine
More...

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

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

      Not Available Novochemy [NC-42537]
    • Safety:

      20/21/22 Novochemy [NC-42537]
      20/21/36/37/39 Novochemy [NC-42537]
      GHS07; GHS09 Novochemy [NC-42537]
      H332; H403 Novochemy [NC-42537]
      P309+P311; P211; P264 Novochemy [NC-42537]
      Warning Novochemy [NC-42537]
      Xn Novochemy [NC-42537]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.435
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 59.38
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 60.65
Polar Surface Area: 50 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 148.7±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.738  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.206e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -7.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.3121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  89.5 Pa (0.671 mm Hg)
  Log Koa (Koawin est  ): 8.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  6.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  0.00502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4666 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.66
      Log Koc:  1.843 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.338E+005  hours   (3.474E+004 days)
    Half-Life from Model Lake : 9.096E+006  hours   (3.79E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0107          3.8          1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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