ChemSpider 2D Image | 4-(4-Ethoxyanilino)-N,N-dimethyl-3-nitrobenzenesulfonamide | C16H19N3O5S

4-(4-Ethoxyanilino)-N,N-dimethyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID95070

More details:

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

266-648-3 [EINECS]
4-((4-Ethoxyphenyl)amino)-N,N-dimethyl-3-nitrobenzenesulphonamide
4-(4-Ethoxyanilino)-N,N-dimethyl-3-nitrobenzenesulfonamide
4-[(4-Ethoxyphenyl)amino]-N,N-dimethyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-[(4-Éthoxyphényl)amino]-N,N-diméthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
4-[(4-Ethoxyphenyl)amino]-N,N-dimethyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
67338-59-4 [RN]
Benzenesulfonamide, 4-((4-ethoxyphenyl)amino)-N,N-dimethyl-3-nitro-
Benzenesulfonamide, 4-[(4-ethoxyphenyl)amino]-N,N-dimethyl-3-nitro- [ACD/Index Name]
Disperse Yellow 86
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 510.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.3±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.14
ACD/KOC (pH 5.5): 2394.41
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.14
ACD/KOC (pH 7.4): 2394.41
Polar Surface Area: 113 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 273.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  7.4
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1667
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0290  (months      )
   Biowin4 (Primary Survey Model) :   3.1809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4168
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3585
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 13.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  4.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3900 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4694
      Log Koc:  3.672 

 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 = 1.851 (BCF = 70.97)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+008  hours   (1.734E+007 days)
    Half-Life from Model Lake : 4.539E+009  hours   (1.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000601        1.84         1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.516           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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