ChemSpider 2D Image | 4-Methoxy-3-(1-piperidinylsulfonyl)aniline | C12H18N2O3S

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

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID2412814

More details:

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

4-Methoxy-3-(1-piperidinylsulfonyl)anilin [German] [ACD/IUPAC Name]
4-Methoxy-3-(1-piperidinylsulfonyl)aniline [ACD/IUPAC Name]
4-Méthoxy-3-(1-pipéridinylsulfonyl)aniline [French] [ACD/IUPAC Name]
4-methoxy-3-(piperidine-1-sulfonyl)aniline
726157-16-0 [RN]
Benzenamine, 4-methoxy-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
4-methoxy-3-(piperidin-1-ylsulfonyl)aniline
4-Methoxy-3-(piperidine-1-sulfonyl)-phenylamine
4-methoxy-3-(piperidylsulfonyl)phenylamine
4-methoxy-3-piperidin-1-ylsulfonylaniline

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

BAS 11520738 [DBID]
MFCD03964197 [DBID]
ZINC03885492 [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: 472.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.5±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 70.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 109.48
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.16
    ACD/KOC (pH 7.4): 112.68
    Polar Surface Area: 81 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 211.1±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  826.3
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2065.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -8.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0691
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2296
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.00508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3444 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.6
      Log Koc:  2.603 

 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 = 0.511 (BCF = 3.24)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+007  hours   (9.137E+005 days)
    Half-Life from Model Lake : 2.392E+008  hours   (9.968E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000635        5.54         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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