ChemSpider 2D Image | 4-Methyl-N-(2-methyl-2-propanyl)-3-nitrobenzenesulfonamide | C11H16N2O4S

4-Methyl-N-(2-methyl-2-propanyl)-3-nitrobenzenesulfonamide

  • Molecular FormulaC11H16N2O4S
  • Average mass272.321 Da
  • Monoisotopic mass272.083069 Da
  • ChemSpider ID2114024

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

4-Methyl-N-(2-methyl-2-propanyl)-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(2-méthyl-2-propanyl)-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(2-methyl-2-propanyl)-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-(1,1-dimethylethyl)-4-methyl-3-nitro- [ACD/Index Name]
[326898-53-7]
326898-53-7 [RN]
MFCD00577534
N-(tert-butyl)-4-methyl-3-nitro-1-benzenesulfonamide
N-(tert-butyl)-4-methyl-3-nitrobenzenesulfonamide
N-TERT-BUTYL-4-METHYL-3-NITROBENZENE-1-SULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_012844 [DBID]
ZINC03996078 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 390.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.1±30.7 °C
Index of Refraction: 1.541
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.86
ACD/KOC (pH 5.5): 595.71
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.85
ACD/KOC (pH 7.4): 595.62
Polar Surface Area: 100 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 217.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  46.71
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.749 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]:  3.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1836
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1408  (months      )
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1506
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6090
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.000231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.0181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7739 E-12 cm3/molecule-sec
      Half-Life =    13.822 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1722
      Log Koc:  3.236 

 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 = 1.274 (BCF = 18.79)
       log Kow used: 2.56 (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:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0553          332          1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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