ChemSpider 2D Image | N,N-Di-sec-butyl-4-nitrobenzenesulfonamide | C14H22N2O4S

N,N-Di-sec-butyl-4-nitrobenzenesulfonamide

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID2204203

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

Benzenesulfonamide, N,N-bis(1-methylpropyl)-4-nitro- [ACD/Index Name]
N,N-Di-sec-butyl-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N,N-Di-sec-butyl-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Di-sec-butyl-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
546088-11-3 [RN]
AC1MG5MX
AGN-PC-0JWX5J
AKOS003275678
AKOS022162943
bis(methylpropyl)[(4-nitrophenyl)sulfonyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927638 [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: 429.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.8±29.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 82.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.28
    ACD/KOC (pH 5.5): 2519.15
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.28
    ACD/KOC (pH 7.4): 2519.15
    Polar Surface Area: 92 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 266.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  3.055
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2928
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3788
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3577
 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):  0.000491 Pa (3.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.000624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.0475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4022 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.066E+004
      Log Koc:  4.028 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.2 days)
    Half-Life from Model Lake : 2.576E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.137           5.41         1000       
   Water     15.3            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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