ChemSpider 2D Image | 3-tert-Butyl-N-ethyl-4-methoxybenzenesulfonamide | C13H21NO3S

3-tert-Butyl-N-ethyl-4-methoxybenzenesulfonamide

  • Molecular FormulaC13H21NO3S
  • Average mass271.376 Da
  • Monoisotopic mass271.124207 Da
  • ChemSpider ID4962829

More details:






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

3-tert-Butyl-N-ethyl-4-methoxybenzenesulfonamide
Benzenesulfonamide, 3-(1,1-dimethylethyl)-N-ethyl-4-methoxy- [ACD/Index Name]
N-Ethyl-4-methoxy-3-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-Éthyl-4-méthoxy-3-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Ethyl-4-methoxy-3-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
{[3-(tert-butyl)-4-methoxyphenyl]sulfonyl}ethylamine
3-(tert-butyl)-N-ethyl-4-methoxybenzenesulfonamide
873588-72-8 [RN]
AC1O5N5C
AGN-PC-0LTRYY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43302231 [DBID]
ZINC06703649 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.9±30.7 °C
Index of Refraction: 1.505
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.36
ACD/KOC (pH 5.5): 1708.51
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.36
ACD/KOC (pH 7.4): 1708.48
Polar Surface Area: 64 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 247.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-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):  26.34
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.4207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0217
 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  ): 8.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  6.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.00531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7004 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.175 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    :  2122
      Log Koc:  3.327 

 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 = 1.855 (BCF = 71.55)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5132  hours   (213.8 days)
    Half-Life from Model Lake : 5.612E+004  hours   (2338 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.412           16.4         1000       
   Water     16.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.781           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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