ChemSpider 2D Image | 2-Chloro-5-nitrobenzenesulfonamide | C6H5ClN2O4S

2-Chloro-5-nitrobenzenesulfonamide

  • Molecular FormulaC6H5ClN2O4S
  • Average mass236.633 Da
  • Monoisotopic mass235.965851 Da
  • ChemSpider ID60149

More details:

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

202-527-3 [EINECS]
2-Chlor-5-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
2-Chloro-5-nitrobenzenesulfonamide [ACD/IUPAC Name]
2-Chloro-5-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
96-72-0 [RN]
Benzenesulfonamide, 2-chloro-5-nitro- [ACD/Index Name]
MFCD00035780 [MDL number]
(R)-(-)-2-Chloropropan-1-ol
[96-72-0] [RN]
2,5-bis(1-naphthalenyl)-1,3,4-oxadiazole
More...

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

AIDS019435 [DBID]
AIDS-019435 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_007192 [DBID]
NSC105711 [DBID]
ZINC03885125 [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: 435.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 50.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.78
    ACD/KOC (pH 5.5): 72.31
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.72
    ACD/KOC (pH 7.4): 70.75
    Polar Surface Area: 114 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 142.2±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-005 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):  2220
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1207.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1474
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1486
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  3.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0367 E-12 cm3/molecule-sec
      Half-Life =   291.837 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.4
      Log Koc:  2.452 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.322E+005  hours   (3.051E+004 days)
    Half-Life from Model Lake : 7.988E+006  hours   (3.328E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0167          7e+003       1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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