ChemSpider 2D Image | N-Isobutyl-4-methyl-3-nitrobenzenesulfonamide | C11H16N2O4S

N-Isobutyl-4-methyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC11H16N2O4S
  • Average mass272.321 Da
  • Monoisotopic mass272.083069 Da
  • ChemSpider ID2391543

More details:






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

Benzenesulfonamide, 4-methyl-N-(2-methylpropyl)-3-nitro- [ACD/Index Name]
N-Isobutyl-4-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-Isobutyl-4-methyl-3-nitro-benzenesulfonamide
N-Isobutyl-4-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Isobutyl-4-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
[(4-methyl-3-nitrophenyl)sulfonyl](2-methylpropyl)amine
333450-50-3 [RN]
3-nitro-N-isobutyl-4-methylbenzenesulfonamide
4-methyl-N-(2-methylpropyl)-3-nitrobenzene-1-sulfonamide
4-methyl-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432531 [DBID]
BAS 02188377 [DBID]
ZINC04313638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 397.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.9±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.98
ACD/KOC (pH 5.5): 505.12
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.96
ACD/KOC (pH 7.4): 504.87
Polar Surface Area: 100 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 218.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-007  (Modified Grain method)
    Subcooled liquid VP: 9.78E-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):  43.38
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3675
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2199
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3350
 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):  0.0013 Pa (9.78E-006 mm Hg)
  Log Koa (Koawin est  ): 9.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.000253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0767 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6768 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2225
      Log Koc:  3.347 

 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 = 1.303 (BCF = 20.08)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+005  hours   (4265 days)
    Half-Life from Model Lake : 1.117E+006  hours   (4.653E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0744          18.8         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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