ChemSpider 2D Image | 4-Amino-N-isobutylbenzenesulfonamide | C10H16N2O2S

4-Amino-N-isobutylbenzenesulfonamide

  • Molecular FormulaC10H16N2O2S
  • Average mass228.311 Da
  • Monoisotopic mass228.093246 Da
  • ChemSpider ID752053

More details:

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

4-AMINO-N-(2-METHYLPROPYL)BENZENE-1-SULFONAMIDE
4-amino-N-(2-methylpropyl)benzenesulfonamide
4-Amino-N-isobutylbenzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-isobutyl-benzenesulfonamide
4-Amino-N-isobutylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-isobutylbenzolsulfonamid [German] [ACD/IUPAC Name]
53668-36-3 [RN]
Benzenesulfonamide, 4-amino-N-(2-methylpropyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](2-methylpropyl)amine
[53668-36-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 05990988 [DBID]
MFCD03753719 [DBID]
ZINC00416654 [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: 381.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.7±28.4 °C
    Index of Refraction: 1.551
    Molar Refractivity: 61.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.11
    ACD/KOC (pH 5.5): 111.91
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.11
    ACD/KOC (pH 7.4): 111.95
    Polar Surface Area: 81 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 192.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  2323
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4859.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -7.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4051
   Biowin2 (Non-Linear Model)     :   0.1052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0923
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1225
 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):  0.00515 Pa (3.86E-005 mm Hg)
  Log Koa (Koawin est  ): 8.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000583 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4192 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.8
      Log Koc:  2.499 

 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 = 0.316 (BCF = 2.068)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+006  hours   (4.806E+004 days)
    Half-Life from Model Lake : 1.258E+007  hours   (5.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00931         7.05         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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