ChemSpider 2D Image | 4-(4-Nitrophenylsulfonyl)aniline | C12H10N2O4S

4-(4-Nitrophenylsulfonyl)aniline

  • Molecular FormulaC12H10N2O4S
  • Average mass278.284 Da
  • Monoisotopic mass278.036133 Da
  • ChemSpider ID67334

More details:

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

1948-92-1 [RN]
2219902 [Beilstein]
4-(4-Nitrophenylsulfonyl)aniline
4-[(4-Nitrophenyl)sulfonyl]anilin [German] [ACD/IUPAC Name]
4-[(4-Nitrophenyl)sulfonyl]aniline [ACD/IUPAC Name]
4-[(4-Nitrophényl)sulfonyl]aniline [French] [ACD/IUPAC Name]
4-[(4-Nitrophenyl)sulfonyl]benzenamine
Benzenamine, 4-[(4-nitrophenyl)sulfonyl]- [ACD/Index Name]
p-(p-Nitrophenylsulfonyl)aniline
ZR DSWR DNW [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

248703_ALDRICH [DBID]
AIDS019492 [DBID]
AIDS-019492 [DBID]
NSC 27185 [DBID]
NSC27185 [DBID]
ZINC00056591 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 526.5±35.0 °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: 272.2±25.9 °C
Index of Refraction: 1.649
Molar Refractivity: 69.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 211.68
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 211.68
Polar Surface Area: 114 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 191.9±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) =  1.51
    Log Kow (Exper. database match) =  2.04
       Exper. Ref:  Altomare,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    MP  (exp database):  169-171 deg C
    Subcooled liquid VP: 4.61E-007 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):  120.9
       log Kow used: 2.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (exp database)
  Log Kaw used:  -10.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0763
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3953
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4192
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0665 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.1
      Log Koc:  2.957 

 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 = 0.871 (BCF = 7.427)
       log Kow used: 2.04 (expkow database)

 Volatilization from Water:
    Henry LC:  3.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.807E+009  hours   (1.169E+008 days)
    Half-Life from Model Lake : 3.062E+010  hours   (1.276E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       7.93e-006       11.1         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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