ChemSpider 2D Image | 2,4-Dichloro-5-sulfamylbenzoic acid | C7H5Cl2NO4S

2,4-Dichloro-5-sulfamylbenzoic acid

  • Molecular FormulaC7H5Cl2NO4S
  • Average mass270.090 Da
  • Monoisotopic mass268.931641 Da
  • ChemSpider ID16688

More details:

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

2,4-Dichlor-5-sulfamoylbenzoesäure [German] [ACD/IUPAC Name]
2,4-Dichloro-5-sulfamoylbenzoic acid [ACD/IUPAC Name]
2,4-Dichloro-5-sulfamylbenzoic acid
220-358-3 [EINECS]
2736-23-4 [RN]
5-(Aminosulfonyl)-2,4-dichlorobenzoic Acid
Acide 2,4-dichloro-5-sulfamoylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-(aminosulfonyl)-2,4-dichloro- [ACD/Index Name]
[2736-23-4] [RN]
2,4-Dichloro-5-Sulfamoyl Benzoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LEG53TF0SN [DBID]
MFCD00007931 [DBID]
147397_ALDRICH [DBID]
BRN 2219046 [DBID]
CCRIS 4693 [DBID]
M 12325 [DBID]
UNII:LEG53TF0SN [DBID]
UNII-LEG53TF0SN [DBID]
ZERO/002615 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 503.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 55.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 154.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  1730
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2248.5 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 :   4.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4310
   Biowin2 (Non-Linear Model)     :   0.0805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3144
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1063
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5964 E-12 cm3/molecule-sec
      Half-Life =    17.935 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.59
      Log Koc:  1.551 

 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: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+008  hours   (8.585E+006 days)
    Half-Life from Model Lake : 2.248E+009  hours   (9.365E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8e-005          430          1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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