ChemSpider 2D Image | sulfabenz | C12H12N2O2S

sulfabenz

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID29121

More details:

Featured data source
The Merck Index Online

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

127-77-5 [RN]
204-865-7 [EINECS]
2Y70F6K03F
4-Aminobenzenesulfonanilide
4-amino-N-phenylbenzene-1-sulfonamide
4-Amino-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-phenyl- [ACD/Index Name]
N1-Phenylsulfanilamide
More...

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

2227 [DBID]
MFCD00233654 [DBID]
AIDS007423 [DBID]
AIDS-007423 [DBID]
CCRIS 4693 [DBID]
NSC 2619 [DBID]
NSC2619 [DBID]
ZINC00141883 [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: 445.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±29.3 °C
Index of Refraction: 1.670
Molar Refractivity: 67.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 234.86
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.07
ACD/KOC (pH 7.4): 229.46
Polar Surface Area: 81 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 180.8±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) =  1.72
    Log Kow (Exper. database match) =  1.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    MP  (exp database):  200 deg C
    Subcooled liquid VP: 3.18E-006 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):  1147
       log Kow used: 1.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (exp database)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5237
   Biowin2 (Non-Linear Model)     :   0.3486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1103
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6724 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1743
      Log Koc:  3.241 

 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 = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (expkow database)

 Volatilization from Water:
    Henry LC:  8.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+007  hours   (4.671E+005 days)
    Half-Life from Model Lake : 1.223E+008  hours   (5.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00168         3.91         1000       
   Water     32              900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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