ChemSpider 2D Image | 1-Piperidinesulfonamide | C5H12N2O2S

1-Piperidinesulfonamide

  • Molecular FormulaC5H12N2O2S
  • Average mass164.226 Da
  • Monoisotopic mass164.061951 Da
  • ChemSpider ID243554

More details:

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

1-Piperidinesulfonamide [ACD/Index Name] [ACD/IUPAC Name]
1-Pipéridinesulfonamide [French] [ACD/IUPAC Name]
1-Piperidinsulfonamid [German] [ACD/IUPAC Name]
4108-90-1 [RN]
MFCD11171675 [MDL number]
piperidine-1-sulfonamide
[4108-90-1] [RN]
41294-05-7 [RN]
BE0
BS-3897
More...

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

NSC125083 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 300.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.7±23.2 °C
    Index of Refraction: 1.554
    Molar Refractivity: 39.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.77
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.77
    Polar Surface Area: 72 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 123.2±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000955  (Modified Grain method)
    Subcooled liquid VP: 0.00385 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):  1971
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8826e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3222
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  0.513 Pa (0.00385 mm Hg)
  Log Koa (Koawin est  ): 5.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  6.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000211 
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  5.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6072 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.9
      Log Koc:  1.924 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4720  hours   (196.7 days)
    Half-Life from Model Lake :  5.16E+004  hours   (2150 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.972           10           1000       
   Water     44.9            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 384 hr

    Click to predict properties on the Chemicalize site


    Advertisement