ChemSpider 2D Image | N-(2-Chlorobenzyl)-3-nitrobenzenesulfonamide | C13H11ClN2O4S

N-(2-Chlorobenzyl)-3-nitrobenzenesulfonamide

  • Molecular FormulaC13H11ClN2O4S
  • Average mass326.755 Da
  • Monoisotopic mass326.012817 Da
  • ChemSpider ID2161300

More details:

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

Benzenesulfonamide, N-[(2-chlorophenyl)methyl]-3-nitro- [ACD/Index Name]
N-(2-Chlorbenzyl)-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(2-Chloro-benzyl)-3-nitro-benzenesulfonamide
N-(2-Chlorobenzyl)-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
[(2-chlorophenyl)methyl][(3-nitrophenyl)sulfonyl]amine
321704-44-3 [RN]
AC1MF0PN
AGN-PC-0KMF2I
AKOS000608617
More...

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

AG-690/15431429 [DBID]
BAS 01926909 [DBID]
BIM-0008217.P001 [DBID]
CBMicro_008271 [DBID]
ZINC04313582 [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: 504.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 79.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 488.75
    ACD/KOC (pH 5.5): 2927.09
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 483.75
    ACD/KOC (pH 7.4): 2897.14
    Polar Surface Area: 100 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 224.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  9.422
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1045
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1009  (months      )
   Biowin4 (Primary Survey Model) :   3.1026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4313
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5510
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4094 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+004
      Log Koc:  4.231 

 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 = 1.615 (BCF = 41.19)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.833E+006  hours   (2.014E+005 days)
    Half-Life from Model Lake : 5.272E+007  hours   (2.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00572         24.7         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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