ChemSpider 2D Image | tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate | C16H24N4O3

tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate

  • Molecular FormulaC16H24N4O3
  • Average mass320.387 Da
  • Monoisotopic mass320.184845 Da
  • ChemSpider ID2044521

More details:

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

1,1-Dimethylethyl 4-[4-[(Z)-amino(hydroxyimino)methyl]phenyl]-1-piperazinecarboxylate
1233243-62-3 [RN]
186650-24-8 [RN]
1-Piperazinecarboxylic acid, 4-[4-[(hydroxyamino)iminomethyl]phenyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[4-(N-hydroxycarbamimidoyl)phenyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[4-(N-hydroxycarbamimidoyl)phenyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[4-(N-Hydroxycarbamimidoyl)phényl]-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate
4-(4-boc-1-piperazinyl)benzamidoxime
butylaminohydroxyiminomethylphenyltetrahydropyrazinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883826 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58512
      36/37/38 Alfa Aesar H58512
      H315-H319-H335 Alfa Aesar H58512
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58512
      Warning Alfa Aesar H58512

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 514.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.7±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 67.27
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 206.19
Polar Surface Area: 91 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 260.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-009 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):  218.6
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2854
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9775  (months      )
   Biowin4 (Primary Survey Model) :   3.1377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1887
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6735
 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):  8.61E-007 Pa (6.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  2.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6188 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8748
      Log Koc:  3.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.878)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+014  hours   (2.109E+013 days)
    Half-Life from Model Lake : 5.523E+015  hours   (2.301E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.73e-009       1.08         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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