ChemSpider 2D Image | 1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinecarboxylate | C9H12N3O4S

1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinecarboxylate

  • Molecular FormulaC9H12N3O4S
  • Average mass258.275 Da
  • Monoisotopic mass258.055389 Da
  • ChemSpider ID2693307

  • Charge - Charge

More details:

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

1-(1H-Imidazol-5-ylsulfonyl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinecarboxylate [ACD/IUPAC Name]
1-(1H-Imidazol-5-ylsulfonyl)-3-pipéridinecarboxylate [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-(1H-imidazol-5-ylsulfonyl)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 600.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1.028e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9555e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.870E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2297
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3914
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6121 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.48
      Log Koc:  1.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.649E+010  hours   (3.604E+009 days)
    Half-Life from Model Lake : 9.435E+011  hours   (3.931E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.51e-005       7.42         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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