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Search term: MF = 'C_{16}H_{18}ClNO_{2}S'
ChemSpider 2D Image | N-(3-Chlorophenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide | C16H18ClNO2S

N-(3-Chlorophenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC16H18ClNO2S
  • Average mass323.838 Da
  • Monoisotopic mass323.074677 Da
  • ChemSpider ID725855

More details:

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

Benzenesulfonamide, N-(3-chlorophenyl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-(3-Chlorophenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
{[4-(tert-butyl)phenyl]sulfonyl}(3-chlorophenyl)amine
4-TERT-BUTYL-N-(3-CHLOROPHENYL)BENZENE-1-SULFONAMIDE
4-tert-butyl-N-(3-chlorophenyl)benzenesulfonamide
507465-75-0 [RN]
AC1LH2IN
AGN-PC-0JWP6W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32424037 [DBID]
ZINC00354414 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 434.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2076.50
    ACD/KOC (pH 5.5): 8223.87
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1243.35
    ACD/KOC (pH 7.4): 4924.23
    Polar Surface Area: 55 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 257.2±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.331
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.823E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -4.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2270
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0648  (months      )
   Biowin4 (Primary Survey Model) :   3.0617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1105
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 9.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4285 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+004
      Log Koc:  4.095 

 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 = 3.293 (BCF = 1965)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2364  hours   (98.51 days)
    Half-Life from Model Lake : 2.594E+004  hours   (1081 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.117           8.17         1000       
   Water     7.16            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  32.9            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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