ChemSpider 2D Image | 1-Boc-4-(hydroxyimino)piperidine | C10H18N2O3

1-Boc-4-(hydroxyimino)piperidine

  • Molecular FormulaC10H18N2O3
  • Average mass214.262 Da
  • Monoisotopic mass214.131744 Da
  • ChemSpider ID13636682

More details:






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

150008-24-5 [RN]
1-Boc-4-(hydroxyimino)piperidine
1-Piperidinecarboxylic acid, 4-(hydroxyimino)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(hydroxyimino)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(hydroxyimino)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(Hydroxyimino)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
[150008-24-5] [RN]
118705-01-4 [RN]
2-(3-aminopyridin-2-ylamino)ethanol
ACMC-209ych
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23406]
    • Safety:

      20/21/22 Novochemy [NC-23406]
      20/21/36/37/39 Novochemy [NC-23406]
      GHS07; GHS09 Novochemy [NC-23406]
      H332; H403 Novochemy [NC-23406]
      P301+P310; P337+P313 Novochemy [NC-23406]
      Warning Novochemy [NC-23406]
      Xn Novochemy [NC-23406]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 155.2±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 56.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 110.50
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.02
ACD/KOC (pH 7.4): 110.50
Polar Surface Area: 62 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 184.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.72E-005 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):  7274
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5411
   Biowin2 (Non-Linear Model)     :   0.3213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1790
   Biowin6 (MITI Non-Linear Model):   0.1373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2169
 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):  0.00496 Pa (3.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000605 
       Octanol/air (Koa) model:  0.00147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2602 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+007  hours   (1.289E+006 days)
    Half-Life from Model Lake : 3.375E+008  hours   (1.406E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000375        11           1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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