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Search term: 137-48-4 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-N-methyl-3-nitrobenzenesulfonamide | C7H7ClN2O4S

4-Chloro-N-methyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC7H7ClN2O4S
  • Average mass250.660 Da
  • Monoisotopic mass249.981506 Da
  • ChemSpider ID60633

More details:

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

137-48-4 [RN]
205-296-7 [EINECS]
4-Chlor-N-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-methyl-3-nitrobenzene sulfonamide
4-Chloro-N-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro- [ACD/Index Name]
(4-Chloro-3-nitrobenzoyl)sulfamic acid [ACD/IUPAC Name]
[137-48-4] [RN]
2-Chloro-5-methylaminosulfonylnitrobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04427513 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 392.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.2±30.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 54.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.59
    ACD/KOC (pH 5.5): 188.43
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.56
    ACD/KOC (pH 7.4): 188.04
    Polar Surface Area: 100 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 163.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  743.8
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  902.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1408
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1899
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1461
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  4.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.00352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3015 E-12 cm3/molecule-sec
      Half-Life =     8.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  423
      Log Koc:  2.626 

 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 = 0.300 (BCF = 1.994)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+005  hours   (1.425E+004 days)
    Half-Life from Model Lake : 3.732E+006  hours   (1.555E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0338          197          1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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