ChemSpider 2D Image | 4-(3-METHYLPIPERIDIN-1-YLSULFONYL)ANILINE | C12H18N2O2S

4-(3-METHYLPIPERIDIN-1-YLSULFONYL)ANILINE

  • Molecular FormulaC12H18N2O2S
  • Average mass254.348 Da
  • Monoisotopic mass254.108902 Da
  • ChemSpider ID2398343

More details:

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

109069-00-3 [RN]
4-((3-methylpiperidin-1-yl)sulfonyl)aniline
4-(3-METHYLPIPERIDIN-1-YLSULFONYL)ANILINE
4-[(3-Methyl-1-piperidinyl)sulfonyl]anilin [German] [ACD/IUPAC Name]
4-[(3-Methyl-1-piperidinyl)sulfonyl]aniline [ACD/IUPAC Name]
4-[(3-Méthyl-1-pipéridinyl)sulfonyl]aniline [French] [ACD/IUPAC Name]
4-[(3-methylpiperidin-1-yl)sulfonyl]aniline
Benzenamine, 4-[(3-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
4-(3-methylpiperidin-1-yl)sulfonylaniline
4-(3-Methyl-piperidine-1-sulfonyl)-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03212706 [DBID]
MFCD02746182 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.2±29.3 °C
    Index of Refraction: 1.579
    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: 2.16
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.29
    ACD/KOC (pH 5.5): 233.44
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.31
    ACD/KOC (pH 7.4): 233.76
    Polar Surface Area: 72 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 207.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 8.49E-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):  524.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1250.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3927
   Biowin2 (Non-Linear Model)     :   0.0752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3436
 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):  0.00113 Pa (8.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.000495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0874 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.0381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3109 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  892.8
      Log Koc:  2.951 

 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 = 0.770 (BCF = 5.886)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.48E+005  hours   (3.95E+004 days)
    Half-Life from Model Lake : 1.034E+007  hours   (4.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0105          5.1          1000       
   Water     25              900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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