ChemSpider 2D Image | 4-(1,1-Dimethylethyl)-N-(2-methoxyethyl)benzenesulfonamide | C13H21NO3S

4-(1,1-Dimethylethyl)-N-(2-methoxyethyl)benzenesulfonamide

  • Molecular FormulaC13H21NO3S
  • Average mass271.376 Da
  • Monoisotopic mass271.124207 Da
  • ChemSpider ID1643247

More details:

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

321705-94-6 [RN]
4-(1,1-Dimethylethyl)-N-(2-methoxyethyl)benzenesulfonamide
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(2-methoxyethyl)- [ACD/Index Name]
N-(2-Methoxyethyl)-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(tert-butyl)-N-(2-methoxyethyl)benzenesulfonamide
4-tert-butyl-N-(2-methoxyethyl)benzenesulfonamide
AC1M2SX3
AGN-PC-0KDAMJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02845943 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 373.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.7±30.7 °C
    Index of Refraction: 1.508
    Molar Refractivity: 73.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.89
    ACD/KOC (pH 5.5): 1005.86
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.86
    ACD/KOC (pH 7.4): 1005.57
    Polar Surface Area: 64 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 246.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  139.1
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.907E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -5.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0871
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1072
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4034
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  4.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6594 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.5
      Log Koc:  2.733 

 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 = 1.203 (BCF = 15.96)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+004  hours   (1080 days)
    Half-Life from Model Lake :  2.83E+005  hours   (1.179E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.155           6.47         1000       
   Water     20              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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