ChemSpider 2D Image | N-(1-Chloro-2-methyl-2-propanyl)-4-methylbenzenesulfonamide | C11H16ClNO2S

N-(1-Chloro-2-methyl-2-propanyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC11H16ClNO2S
  • Average mass261.768 Da
  • Monoisotopic mass261.059021 Da
  • ChemSpider ID687852

More details:

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

Benzenesulfonamide, N-(2-chloro-1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
N-(1-Chlor-2-methyl-2-propanyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(1-Chloro-2-methyl-2-propanyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(1-Chloro-2-méthyl-2-propanyl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(1-Chloro-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
N-(2-Chloro-1,1-dimethyl-ethyl)-4-methyl-benzenesulfonamide
(2-chloro-tert-butyl)[(4-methylphenyl)sulfonyl]amine
2849-74-3 [RN]
AC1LFZX6
AG-C-14203
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12094058 [DBID]
BAS 00793810 [DBID]
ZINC00284060 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.7±30.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 67.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.41
    ACD/KOC (pH 5.5): 1099.26
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.36
    ACD/KOC (pH 7.4): 1098.80
    Polar Surface Area: 55 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 217.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  55.78
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3823
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1605  (months      )
   Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3995
 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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 7.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  7.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.00057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9954 E-12 cm3/molecule-sec
      Half-Life =     5.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2905
      Log Koc:  3.463 

 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 = 1.610 (BCF = 40.72)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1125  hours   (46.89 days)
    Half-Life from Model Lake : 1.241E+004  hours   (517.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            129          1000       
   Water     14.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.372           1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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