ChemSpider 2D Image | 4-Methyl-3-(1-piperidinylsulfonyl)aniline | C12H18N2O2S

4-Methyl-3-(1-piperidinylsulfonyl)aniline

  • Molecular FormulaC12H18N2O2S
  • Average mass254.348 Da
  • Monoisotopic mass254.108902 Da
  • ChemSpider ID2220514

More details:

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

4-Methyl-3-(1-piperidinylsulfonyl)anilin [German] [ACD/IUPAC Name]
4-Methyl-3-(1-piperidinylsulfonyl)aniline [ACD/IUPAC Name]
4-Méthyl-3-(1-pipéridinylsulfonyl)aniline [French] [ACD/IUPAC Name]
4-Methyl-3-(piperidin-1-ylsulfonyl)aniline
4-Methyl-3-(piperidine-1-sulfonyl)-phenylamine
50354-99-9 [RN]
Benzenamine, 4-methyl-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
[50354-99-9] [RN]
4-?methyl-?3-?(1-?piperidinylsulfonyl)?-Benzenamine
4-methyl-3-(piperidine-1-sulfonyl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09105928 [DBID]
ZINC03885368 [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: 442.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.24
    ACD/KOC (pH 5.5): 207.89
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.48
    ACD/KOC (pH 7.4): 212.01
    Polar Surface Area: 72 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 203.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  406.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -7.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.1264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0375
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6999
 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):  0.000939 Pa (7.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.000804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.0604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9556 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  911.4
      Log Koc:  2.960 

 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 = 0.870 (BCF = 7.408)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+006  hours   (4.75E+004 days)
    Half-Life from Model Lake : 1.244E+007  hours   (5.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00856         4.76         1000       
   Water     22.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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