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Search term: 41538-78-7 (Found by approved synonym)
ChemSpider 2D Image | 2,5-Dichloro aniline-4-sulfon tauride | C8H10Cl2N2O5S2

2,5-Dichloro aniline-4-sulfon tauride

  • Molecular FormulaC8H10Cl2N2O5S2
  • Average mass349.211 Da
  • Monoisotopic mass347.940826 Da
  • ChemSpider ID149094

More details:

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

2,5-Dichloro aniline-4-sulfon tauride
2-[[(4-Amino-2,5-dichlorophenyl)sulfonyl]amino]ethanesulfonic acid
2-{[(4-Amino-2,5-dichlorophenyl)sulfonyl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(4-Amino-2,5-dichlorphenyl)sulfonyl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
255-430-3 [EINECS]
41538-78-7 [RN]
Acide 2-{[(4-amino-2,5-dichlorophényl)sulfonyl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(4-amino-2,5-dichlorophenyl)sulfonyl]amino]- [ACD/Index Name]
[41538-78-7] [RN]
2-(((4-Amino-2,5-dichlorophenyl)sulphonyl)amino)ethanesulphonic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 201.3±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1232
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   4.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.937E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -14.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0911
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.0820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3568
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3852
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 13.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  4.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6998 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.686 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    :  22.72
      Log Koc:  1.356 

 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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+013  hours   (1.117E+012 days)
    Half-Life from Model Lake : 2.925E+014  hours   (1.219E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.39e-005       15.4         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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