ChemSpider 2D Image | 3-Amino-4-(dimethylamino)benzenesulfonamide | C8H13N3O2S

3-Amino-4-(dimethylamino)benzenesulfonamide

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID4143036

More details:

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

3-Amino-4-(dimethylamino)benzenesulfonamide [ACD/IUPAC Name]
3-Amino-4-(diméthylamino)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Amino-4-(dimethylamino)benzolsulfonamid [German] [ACD/IUPAC Name]
851175-91-2 [RN]
Benzenesulfonamide, 3-amino-4-(dimethylamino)- [ACD/Index Name]
[851175-91-2] [RN]
3-?amino-?4-?(dimethylamino)?-Benzenesulfonamide
3-amino-4-(dimethylamino)benzene-1-sulfonamide
MFCD06373467 [MDL number]

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

ZINC03888664 [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: 434.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.6±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 55.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.71
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.55
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.35
    Polar Surface Area: 98 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 158.7±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.07E-005 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):  7.534e+004
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.767E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2061
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1453
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9620
 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):  0.00409 Pa (3.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000733 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0258 
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.0796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0685 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.5
      Log Koc:  2.059 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+008  hours   (1.51E+007 days)
    Half-Life from Model Lake : 3.954E+009  hours   (1.648E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.42e-005       1.94         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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