ChemSpider 2D Image | MFCD00056100 | C18H15N3O4S

MFCD00056100

  • Molecular FormulaC18H15N3O4S
  • Average mass369.394 Da
  • Monoisotopic mass369.078339 Da
  • ChemSpider ID19933

More details:

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

225-862-7 [EINECS]
3-Nitro-N-phenyl-4-phenylamino-benzenesulfonamide
4-Anilino-3-nitro-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
4-Anilino-3-nitro-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Anilino-3-nitro-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
5124-25-4 [RN]
Benzenesulfonamide, 3-nitro-N-phenyl-4- (phenylamino)-
Benzenesulfonamide, 3-nitro-N-phenyl-4-(phenylamino)- [ACD/Index Name]
Disperse Yellow 42
MFCD00056100
More...

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

AI3-28269 [DBID]
BAS 00335948 [DBID]
BRN 2907000 [DBID]
C.I. 10338 [DBID]
NSC 93815 [DBID]
NSC93815 [DBID]
ZINC03832834 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 938.74
ACD/KOC (pH 5.5): 4663.13
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 659.73
ACD/KOC (pH 7.4): 3277.16
Polar Surface Area: 112 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 256.4±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) =  4.33
    Log Kow (Exper. database match) =  4.60
       Exper. Ref:  Baughman,GL & Weber,EJ (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 3.32E-009 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):  0.557
       log Kow used: 4.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.199 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035806 mg/L
    Wat Sol (Exper. database match) =  0.20
       Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (exp database)
  Log Kaw used:  -9.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2891
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.1078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6253
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4600
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.1287 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.647E+004
      Log Koc:  4.937 

 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 = 2.842 (BCF = 695)
       log Kow used: 4.60 (expkow database)

 Volatilization from Water:
    Henry LC:  3.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.871E+008  hours   (1.196E+007 days)
    Half-Life from Model Lake : 3.132E+009  hours   (1.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000943        1.33         1000       
   Water     7.55            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.4             1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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