ChemSpider 2D Image | N-(4-Diethylamino-phenyl)-2-nitro-benzenesulfonamide | C16H19N3O4S

N-(4-Diethylamino-phenyl)-2-nitro-benzenesulfonamide

  • Molecular FormulaC16H19N3O4S
  • Average mass349.405 Da
  • Monoisotopic mass349.109619 Da
  • ChemSpider ID690404

More details:

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

Benzenesulfonamide, N-[4-(diethylamino)phenyl]-2-nitro- [ACD/Index Name]
N-(4-Diethylamino-phenyl)-2-nitro-benzenesulfonamide
N-[4-(DIETHYLAMINO)PHENYL]-2-NITROBENZENE-1-SULFONAMIDE
N-[4-(Diethylamino)phenyl]-2-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
[4-(diethylamino)phenyl][(2-nitrophenyl)sulfonyl]amine
315671-20-6 [RN]
AC1LG61V
AKOS000488247
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11843909 [DBID]
BAS 00781566 [DBID]
EU-0075308 [DBID]
ZINC00289243 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 96.12
    ACD/KOC (pH 5.5): 693.43
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 226.87
    ACD/KOC (pH 7.4): 1636.71
    Polar Surface Area: 104 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 261.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  2.104
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -8.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0709
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0026  (months      )
   Biowin4 (Primary Survey Model) :   2.9472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4344
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3234
 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):  7.39E-006 Pa (5.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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 = 2.079 (BCF = 120.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.242E+007  hours   (1.767E+006 days)
    Half-Life from Model Lake : 4.628E+008  hours   (1.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00259         1.18         1000       
   Water     9.41            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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