ChemSpider 2D Image | DG5642600 | C7H6ClNO4S

DG5642600

  • Molecular FormulaC7H6ClNO4S
  • Average mass235.645 Da
  • Monoisotopic mass234.970612 Da
  • ChemSpider ID13909

More details:

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

1205-30-7 [RN]
214-882-1 [EINECS]
3-(aminosulfonyl)-4-chlorobenzoic acid
4-Chlor-3-sulfamoylbenzoesäure [German] [ACD/IUPAC Name]
4-Chloro-3-Sulfamoyl Benzoic Acid
4-Chloro-3-sulfamoylbenzoic acid [ACD/IUPAC Name]
Acide 4-chloro-3-sulfamoylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(aminosulfonyl)-4-chloro- [ACD/Index Name]
DG5642600
[1205-30-7] [RN]
More...

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

MFCD00012375 [DBID]
293598_ALDRICH [DBID]
BRN 2118346 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 502.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 257.6±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 50.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 142.9±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    MP  (exp database):  256-258 deg C
    Subcooled liquid VP: 8.04E-006 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):  4869
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2129.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -9.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.5174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4189
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4131
 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):  0.00107 Pa (8.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0918 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6286 E-12 cm3/molecule-sec
      Half-Life =    17.016 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.53
      Log Koc:  1.333 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+008  hours   (5.944E+006 days)
    Half-Life from Model Lake : 1.556E+009  hours   (6.484E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000206        408          1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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