ChemSpider 2D Image | DAPSONE HYDROXYLAMINE | C12H12N2O3S

DAPSONE HYDROXYLAMINE

  • Molecular FormulaC12H12N2O3S
  • Average mass264.300 Da
  • Monoisotopic mass264.056854 Da
  • ChemSpider ID58855

More details:

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

32695-27-5 [RN]
4-[(4-Aminophenyl)sulfonyl]-N-hydroxyanilin [German] [ACD/IUPAC Name]
4-[(4-Aminophenyl)sulfonyl]-N-hydroxyaniline [ACD/IUPAC Name]
4-[(4-Aminophényl)sulfonyl]-N-hydroxyaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-((4-aminophenyl)sulfonyl)-N-hydroxy-
Benzenamine, 4-[(4-aminophenyl)sulfonyl]-N-hydroxy- [ACD/Index Name]
DAPSONE HYDROXYLAMINE
[32695-27-5] [RN]
[4,(4-Hydroxylaminophenyl-sulfonyl)]aniline
1330185-26-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GS5815Z51W [DBID]
AIDS009735 [DBID]
AIDS-009735 [DBID]
UNII:GS5815Z51W [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: 531.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 275.0±32.9 °C
    Index of Refraction: 1.691
    Molar Refractivity: 69.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 59.23
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 51.44
    Polar Surface Area: 101 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 180.5±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) =  0.73
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Altomare,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  3487
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.423E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -14.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3880
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1661
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1345 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2459
      Log Koc:  3.391 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  6.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+013  hours   (6.356E+011 days)
    Half-Life from Model Lake : 1.664E+014  hours   (6.934E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.9e-007        7.99         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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