ChemSpider 2D Image | 4-(Butylsulfonyl)aniline | C10H15NO2S

4-(Butylsulfonyl)aniline

  • Molecular FormulaC10H15NO2S
  • Average mass213.297 Da
  • Monoisotopic mass213.082352 Da
  • ChemSpider ID2292393

More details:

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

4-(Butylsulfonyl)anilin [German] [ACD/IUPAC Name]
4-(Butylsulfonyl)aniline [ACD/IUPAC Name]
4-(Butylsulfonyl)aniline [French] [ACD/IUPAC Name]
4-(Butylsulfonyl)benzenamine
51770-72-0 [RN]
Benzenamine, 4-(butylsulfonyl)- [ACD/Index Name]
(S)-1-(6-Methylpyridin-3-yl)ethanamine
[51770-72-0] [RN]
4-(BUTANE-1-SULFONYL)ANILINE
4-(BUTANE-1-SULFONYL)ANILINE|4-(BUTANE-1-SULFONYL)ANILINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 403.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±26.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 57.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.15
    ACD/KOC (pH 5.5): 96.37
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.15
    ACD/KOC (pH 7.4): 96.38
    Polar Surface Area: 69 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 183.0±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-006  (Modified Grain method)
    Subcooled liquid VP: 8.67E-005 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):  4135
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8471.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.4792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1428
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  7.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.00612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7044 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.7
      Log Koc:  2.340 

 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 = 0.162 (BCF = 1.451)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.302E+005  hours   (3.459E+004 days)
    Half-Life from Model Lake : 9.057E+006  hours   (3.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0224          7.4          1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

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