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ChemSpider 2D Image | 4-tert-butyl-N-(2-chloroethyl)benzenesulfonamide | C12H18ClNO2S

4-tert-butyl-N-(2-chloroethyl)benzenesulfonamide

  • Molecular FormulaC12H18ClNO2S
  • Average mass275.795 Da
  • Monoisotopic mass275.074677 Da
  • ChemSpider ID12933601

More details:






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

4-tert-butyl-N-(2-chloroethyl)benzenesulfonamide
Benzenesulfonamide, N-(2-chloroethyl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-(2-Chlorethyl)-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Chloroethyl)-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Chloroéthyl)-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
{[4-(tert-butyl)phenyl]sulfonyl}(2-chloroethyl)amine
361983-08-6 [RN]
4-tert-butyl-N-(2-chloroethyl)benzene-1-sulfonamide
c12h18clno2s
MFCD02625668

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 377.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.2±30.7 °C
Index of Refraction: 1.524
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.83
ACD/KOC (pH 5.5): 1805.46
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.61
ACD/KOC (pH 7.4): 1803.85
Polar Surface Area: 55 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 234.6±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  17.69
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3209
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2044  (months      )
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0933
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0813
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 7.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9838 E-12 cm3/molecule-sec
      Half-Life =     2.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5386
      Log Koc:  3.731 

 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 = 1.988 (BCF = 97.26)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      869.8  hours   (36.24 days)
    Half-Life from Model Lake :       9628  hours   (401.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.86  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.709           51.5         1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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