ChemSpider 2D Image | 4-Amino-N,N-diisopropylbenzenesulfonamide | C12H20N2O2S

4-Amino-N,N-diisopropylbenzenesulfonamide

  • Molecular FormulaC12H20N2O2S
  • Average mass256.364 Da
  • Monoisotopic mass256.124542 Da
  • ChemSpider ID686092

More details:

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

294885-74-8 [RN]
4-amino-N,N-bis(propan-2-yl)benzene-1-sulfonamide
4-amino-N,N-di(propan-2-yl)benzenesulfonamide
4-Amino-N,N-diisopropylbenzenesulfonamide [ACD/IUPAC Name]
4-Amino-N,N-diisopropyl-benzenesulfonamide
4-Amino-N,N-diisopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N,N-diisopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N,N-bis(1-methylethyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl]bis(methylethyl)amine
VS-06352

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

BAS 05990976 [DBID]
MFCD03724999 [DBID]
ZINC00280518 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±28.4 °C
    Index of Refraction: 1.545
    Molar Refractivity: 70.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.38
    ACD/KOC (pH 5.5): 301.12
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.39
    ACD/KOC (pH 7.4): 301.18
    Polar Surface Area: 72 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 224.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-006  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  473.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3917
   Biowin2 (Non-Linear Model)     :   0.0732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2751
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4734
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.00024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.0188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7675 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  670.2
      Log Koc:  2.826 

 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 = 0.800 (BCF = 6.307)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.204E+005  hours   (1.752E+004 days)
    Half-Life from Model Lake : 4.586E+006  hours   (1.911E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0206          4.3          1000       
   Water     24.6            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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