ChemSpider 2D Image | N-(3-Chlorophenyl)benzenesulfonamide | C12H10ClNO2S

N-(3-Chlorophenyl)benzenesulfonamide

  • Molecular FormulaC12H10ClNO2S
  • Average mass267.731 Da
  • Monoisotopic mass267.012085 Da
  • ChemSpider ID483130

More details:

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

Benzenesulfonamide, N-(3-chlorophenyl)- [ACD/Index Name]
N-(3-Chlorophenyl)benzenesulfonamide [ACD/IUPAC Name]
N-(3-Chlorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3'-Chlorobenzenesulfonanilide
54129-19-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473137/
MFCD00552411 [MDL number]
n-​(3-​chlorophenyl)benzenesulfonamide
N-(3-chlorophenyl)-benzenesulfonamide
More...

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

ZINC03148910 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 406.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±29.3 °C
Index of Refraction: 1.641
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.23
ACD/KOC (pH 5.5): 1606.19
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 115.33
ACD/KOC (pH 7.4): 872.84
Polar Surface Area: 55 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 190.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  29.95
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5658
   Biowin2 (Non-Linear Model)     :   0.2671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2069
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  6.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.00526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4251 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1743
      Log Koc:  3.241 

 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 = 1.823 (BCF = 66.52)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5539  hours   (230.8 days)
    Half-Life from Model Lake : 6.056E+004  hours   (2524 days)

 Removal In Wastewater Treatment:
    Total removal:               8.92  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.267           8.44         1000       
   Water     17.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.74            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement