ChemSpider 2D Image | 1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidine-4-carboxylic acid | C12H13N3O5S

1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidine-4-carboxylic acid

  • Molecular FormulaC12H13N3O5S
  • Average mass311.314 Da
  • Monoisotopic mass311.057587 Da
  • ChemSpider ID2666771

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

1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)- [ACD/Index Name]
697257-14-0 [RN]
Acide 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-(2,1,3-Benzoxadiazol-4-ylsulfonyl)piperidine-4-carboxylic acid
1-(Benzo[1,2,5]oxadiazole-4-sulfonyl)-piperidine-4-carboxylic acid
1-(Benzo[c][1,2,5]oxadiazol-4-ylsulfonyl)piperidine-4-carboxylic acid
AC1MQ924
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05028507 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 547.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 285.0±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 72.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.88
    ACD/LogD (pH 7.4): -2.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 200.4±3.0 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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  1386
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -11.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.3167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2960
 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):  6.73E-006 Pa (5.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  3.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8396 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.8
      Log Koc:  2.075 

 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: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+010  hours   (8.045E+008 days)
    Half-Life from Model Lake : 2.106E+011  hours   (8.777E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.81e-005       8.9          1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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