ChemSpider 2D Image | 5-Amino-4-anilino-2-(diethylamino)benzenesulfonic acid | C16H21N3O3S

5-Amino-4-anilino-2-(diethylamino)benzenesulfonic acid

  • Molecular FormulaC16H21N3O3S
  • Average mass335.421 Da
  • Monoisotopic mass335.130371 Da
  • ChemSpider ID3020836

More details:

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

439094-49-2 [RN]
5-Amino-4-anilino-2-(diethylamino)benzenesulfonic acid [ACD/IUPAC Name]
5-Amino-4-anilino-2-(diethylamino)benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 5-amino-4-anilino-2-(diéthylamino)benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 5-amino-2-(diethylamino)-4-(phenylamino)- [ACD/Index Name]
MFCD03037471 [MDL number]
5-AMINO-2-(DIETHYLAMINO)-4-(PHENYLAMINO)BENZENE-1-SULFONIC ACID
5-amino-2-(diethylamino)-4-(phenylamino)benzenesulfonic acid
5-Amino-2-diethylamino-4-phenylamino-benzenesulfonic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 251.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.81E-011 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):  36.18
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0401e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -15.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1806
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0974  (months      )
   Biowin4 (Primary Survey Model) :   2.8856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5067
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7282
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8470 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2365
      Log Koc:  3.374 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+014  hours   (9.193E+012 days)
    Half-Life from Model Lake : 2.407E+015  hours   (1.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.58e-006       1.18         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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