ChemSpider 2D Image | 1-Ethyl 4-[(4-carboxy-1-piperidinyl)sulfonyl]-1-piperazinecarboxylate | C13H23N3O6S

1-Ethyl 4-[(4-carboxy-1-piperidinyl)sulfonyl]-1-piperazinecarboxylate

  • Molecular FormulaC13H23N3O6S
  • Average mass349.403 Da
  • Monoisotopic mass349.130768 Da
  • ChemSpider ID3769882

More details:

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

1-{[4-(Ethoxycarbonyl)-1-piperazinyl]sulfonyl}-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-{[4-(Ethoxycarbonyl)-1-piperazinyl]sulfonyl}-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-Ethyl 4-[(4-carboxy-1-piperidinyl)sulfonyl]-1-piperazinecarboxylate
1-Piperazinecarboxylic acid, 4-[(4-carboxy-1-piperidinyl)sulfonyl]-, 1-ethyl ester [ACD/Index Name]
702670-18-6 [RN]
Acide 1-{[4-(éthoxycarbonyl)-1-pipérazinyl]sulfonyl}-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-{[4-(ethoxycarbonyl)piperazin-1-yl]sulfonyl}piperidine-4-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 285.2±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 242.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-010  (Modified Grain method)
    Subcooled liquid VP: 5.92E-008 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):  5714
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7334
   Biowin2 (Non-Linear Model)     :   0.4255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0304
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0486
 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):  7.89E-006 Pa (5.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8662 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.45
      Log Koc:  1.975 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.517E+013  hours   (3.965E+012 days)
    Half-Life from Model Lake : 1.038E+015  hours   (4.326E+013 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       3.36e-009       3.52         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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