ChemSpider 2D Image | Boc-hydrazide | C5H12N2O2

Boc-hydrazide

  • Molecular FormulaC5H12N2O2
  • Average mass132.161 Da
  • Monoisotopic mass132.089874 Da
  • ChemSpider ID63279

More details:






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

212-795-3 [EINECS]
2-Methyl-2-propanyl hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl hydrogen carbonohydrazonate [ACD/IUPAC Name]
2-Methyl-2-propanyl-hydrazincarboxylat [German] [ACD/IUPAC Name]
2-Methyl-2-propanylhydrogencarbonohydrazonat [German] [ACD/IUPAC Name]
870-46-2 [RN]
Boc-hydrazide
Carbazic acid tert-butyl ester
Hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
More...

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

19740_FLUKA [DBID]
AI3-62061 [DBID]
B91005_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 60250 [DBID]
NSC60250 [DBID]
ZINC00154656 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      41 °C TCI C0933
      37-41 °C Alfa Aesar
      38-41 °C Merck Millipore 1285, 801656
      39 °C Jean-Claude Bradley Open Melting Point Dataset 8457
      37-41 °C Matrix Scientific
      37-41 °C Alfa Aesar A12383
      37-41 °C Matrix Scientific 075433
      39-42 °C Oakwood
      39-42 °C SynQuest 4156-1-0E
      39-42 °C Cayman Chemical CM219847
      39-42 °C Chemenu CM219847
      39-42 °C Oakwood 044812
    • Experimental Boiling Point:

      63-65 deg C / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Alfa Aesar
      63-65 ° / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Matrix Scientific
      63-65 °C / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Alfa Aesar A12383
      63-65 °C / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Matrix Scientific 075433
      63-65 °C / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Oakwood
      63-65 °C SynQuest 4156-1-0E
      303.6 °C Cayman Chemical CM219847
      303.6 °C Chemenu CM219847
      63-65 °C / 0.1 mm (340.6089-344.1137 °C / 760 mmHg) Oakwood 044812
    • Experimental Flash Point:

      91 °C Alfa Aesar
      91 °C Alfa Aesar
      91 °F (32.7778 °C) Alfa Aesar A12383
      92 °C Oakwood
      92 °C SynQuest 4156-1-0E
      92 °C Oakwood 044812
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-15965]
    • Safety:

      11 Alfa Aesar A12383
      20/21/36/37/39 Novochemy [NC-15965]
      33 Alfa Aesar A12383
      36/37/38 Novochemy [NC-15965]
      4.1 Alfa Aesar A12383
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12383
      F,T Abblis Chemicals AB1002424
      GHS07; GHS09 Novochemy [NC-15965]
      H228 Alfa Aesar A12383
      H332; H403 Novochemy [NC-15965]
      IRRITANT Matrix Scientific 075433
      Irritant SynQuest 4156-1-0E
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-15965]
      P210-P280-P240-P241-P370+P378a Alfa Aesar A12383
      Warning Alfa Aesar A12383
      Warning Novochemy [NC-15965]
      Xn Novochemy [NC-15965]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.5±6.0 kJ/mol
Flash Point: 84.1±22.6 °C
Index of Refraction: 1.455
Molar Refractivity: 32.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 50.67
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 50.64
Polar Surface Area: 68 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 120.8±7.0 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.919  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.448e+004
       log Kow used: 0.49 (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 :   3.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.635E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -7.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5007
   Biowin2 (Non-Linear Model)     :   0.3564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  111 Pa (0.835 mm Hg)
  Log Koa (Koawin est  ): 8.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-008 
       Octanol/air (Koa) model:  4.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.73E-007 
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  0.00382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2018 E-12 cm3/molecule-sec
      Half-Life =     3.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.27
      Log Koc:  1.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.314E-004  L/mol-sec
  Kb Half-Life at pH 8:     167.106  years  
  Kb Half-Life at pH 7:    1671.060  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+006  hours   (7.247E+004 days)
    Half-Life from Model Lake : 1.897E+007  hours   (7.906E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00528         80.2         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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