ChemSpider 2D Image | 2,5-Diethoxy-N-ethyl-4-methylbenzenesulfonamide | C13H21NO4S

2,5-Diethoxy-N-ethyl-4-methylbenzenesulfonamide

  • Molecular FormulaC13H21NO4S
  • Average mass287.375 Da
  • Monoisotopic mass287.119141 Da
  • ChemSpider ID4974038

More details:

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

2,5-Diethoxy-N-ethyl-4-methylbenzenesulfonamide [ACD/IUPAC Name]
2,5-Diéthoxy-N-éthyl-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Diethoxy-N-ethyl-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-diethoxy-N-ethyl-4-methyl- [ACD/Index Name]
[(2,5-diethoxy-4-methylphenyl)sulfonyl]ethylamine
886122-95-8 [RN]
AC1O6C66
AGN-PC-0LTZZG
AKOS002288624
MCULE-7555254734
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43371512 [DBID]
ZINC06743573 [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: 427.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.2±31.5 °C
    Index of Refraction: 1.503
    Molar Refractivity: 75.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.36
    ACD/KOC (pH 5.5): 1054.35
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.36
    ACD/KOC (pH 7.4): 1054.30
    Polar Surface Area: 73 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 253.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  38.41
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -6.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.2260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4687
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.00075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.0566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7183 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1190
      Log Koc:  3.076 

 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 = 1.624 (BCF = 42.1)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+005  hours   (4935 days)
    Half-Life from Model Lake : 1.292E+006  hours   (5.384E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0571          8.09         1000       
   Water     13.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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