ChemSpider 2D Image | tert-butyl 4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate | C11H21N3O3

tert-butyl 4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate

  • Molecular FormulaC11H21N3O3
  • Average mass243.303 Da
  • Monoisotopic mass243.158295 Da
  • ChemSpider ID10691972

More details:

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

1-Piperidinecarboxylic acid, 4-[(hydroxyamino)iminomethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
280110-63-6 [RN]
2-Methyl-2-propanyl 4-(N-hydroxycarbamimidoyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(N-hydroxycarbamimidoyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-(N-Hydroxycarbamimidoyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD09951950 [MDL number]
tert-butyl 4-[(Z)-amino(hydroxyimino)methyl]piperidine-1-carboxylate
tert-butyl 4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
(E)-tert-Butyl 4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
(E)-tert-butyl-4-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 395.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±6.0 kJ/mol
    Flash Point: 193.0±30.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 62.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 38.26
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.54
    ACD/KOC (pH 7.4): 84.77
    Polar Surface Area: 88 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 197.3±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  1571
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24263 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 :   3.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5273
   Biowin2 (Non-Linear Model)     :   0.2387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1050
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8703 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2455
      Log Koc:  3.390 

 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 = 0.395 (BCF = 2.485)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.416E+011  hours   (1.007E+010 days)
    Half-Life from Model Lake : 2.636E+012  hours   (1.098E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.91e-008       5.36         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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