ChemSpider 2D Image | ethyl 1-(N-(tert-butoxycarbonyl)sulfamoyl)piperidine-4-carboxylate | C13H24N2O6S

ethyl 1-(N-(tert-butoxycarbonyl)sulfamoyl)piperidine-4-carboxylate

  • Molecular FormulaC13H24N2O6S
  • Average mass336.405 Da
  • Monoisotopic mass336.135498 Da
  • ChemSpider ID21267947

More details:

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

1-({[(2-Méthyl-2-propanyl)oxy]carbonyl}sulfamoyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1000018-25-6 [RN]
4-Piperidinecarboxylic acid, 1-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(N-(tert-butoxycarbonyl)sulfamoyl)piperidine-4-carboxylate
Ethyl 1-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-4-piperidinecarboxylate
Ethyl-1-({[(2-methyl-2-propanyl)oxy]carbonyl}sulfamoyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
[1000018-25-6] [RN]
4-(Ethoxycarbonyl)piperidine-1-sulfonamide, N-BOC protected
4-(Ethoxycarbonyl)piperidine-1-sulphonamide N-BOC protected
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.516
    Molar Refractivity: 80.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.42
    ACD/KOC (pH 5.5): 97.68
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.22
    Polar Surface Area: 110 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 48.5±5.0 dyne/cm
    Molar Volume: 265.5±5.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-007  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  106.5
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1169.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5776
   Biowin2 (Non-Linear Model)     :   0.6429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0592
 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):  0.00112 Pa (8.41E-006 mm Hg)
  Log Koa (Koawin est  ): 11.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.0643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0881 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9675 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305
      Log Koc:  2.484 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.234E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.533  days   
  Kb Half-Life at pH 7:      15.326  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.22)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.955E+007  hours   (3.314E+006 days)
    Half-Life from Model Lake : 8.678E+008  hours   (3.616E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000137        8.57         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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