ChemSpider 2D Image | 4-Ethoxy-N,N-diethylbenzenesulfonamide | C12H19NO3S

4-Ethoxy-N,N-diethylbenzenesulfonamide

  • Molecular FormulaC12H19NO3S
  • Average mass257.349 Da
  • Monoisotopic mass257.108551 Da
  • ChemSpider ID2173680

More details:

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

4-Ethoxy-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-ethoxy-N,N-diethyl- [ACD/Index Name]
[(4-ethoxyphenyl)sulfonyl]diethylamine
32176-25-3 [RN]
4-ethoxy-N,N-diethylbenzene-1-sulfonamide
4-Ethoxy-N,N-diethyl-benzenesulfonamide
MFCD02919994

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

ZINC04702161 [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: 366.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.5±28.4 °C
Index of Refraction: 1.516
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.26
ACD/KOC (pH 5.5): 745.11
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.26
ACD/KOC (pH 7.4): 745.11
Polar Surface Area: 55 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 228.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  129.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7569
   Biowin2 (Non-Linear Model)     :   0.8324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3241
   Biowin6 (MITI Non-Linear Model):   0.1476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4716
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  8.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.000677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4778 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1305
      Log Koc:  3.116 

 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 = 1.303 (BCF = 20.1)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3332  hours   (138.8 days)
    Half-Life from Model Lake : 3.649E+004  hours   (1520 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.345           9.01         1000       
   Water     21.2            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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