ChemSpider 2D Image | 1083877 | C6H8ClN3O4S2

1083877

  • Molecular FormulaC6H8ClN3O4S2
  • Average mass285.728 Da
  • Monoisotopic mass284.964478 Da
  • ChemSpider ID60483

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

1-Amino-5-chloro-2,4-benzenedisulfonamide
1,3-Benzenedisulfonamide, 4-amino-6-chloro- [ACD/Index Name]
1083877
121-30-2 [RN]
204-463-1 [EINECS]
3-Chloroaniline-4,6-disulfonamide
4-Amino-6-chlor-1,3-benzoldisulfonamid [German] [ACD/IUPAC Name]
4-Amino-6-chlorbenzol-1,3-disulfonamid
4-Amino-6-chloro-1,3-benzenedisulfonamide [ACD/IUPAC Name]
4-Amino-6-chloro-1,3-benzènedisulfonamide [French] [ACD/IUPAC Name]
More...

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

3A52O8YREJ [DBID]
308560_ALDRICH [DBID]
C07460 [DBID]
NSC 93772 [DBID]
NSC93772 [DBID]
Su 5683 [DBID]
UNII:3A52O8YREJ [DBID]
UNII-3A52O8YREJ [DBID]
ZINC01530783 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 614.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 60.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.43
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.11
Polar Surface Area: 163 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 81.7±3.0 dyne/cm
Molar Volume: 161.6±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) =  -0.51
    Log Kow (Exper. database match) =  -0.41
       Exper. Ref:  Berthod,A et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    MP  (exp database):  254.5 deg C
    Subcooled liquid VP: 1.26E-007 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):  2958
       log Kow used: -0.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5532e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (exp database)
  Log Kaw used:  -12.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1954
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0349
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4613 E-12 cm3/molecule-sec
      Half-Life =     3.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61
      Log Koc:  1.785 

 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: -0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  8.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+011  hours   (4.756E+009 days)
    Half-Life from Model Lake : 1.245E+012  hours   (5.189E+010 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       4.31e-006       74.2         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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