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

2,5-Diethoxy-N,N,4-trimethylbenzenesulfonamide

  • Molecular FormulaC13H21NO4S
  • Average mass287.375 Da
  • Monoisotopic mass287.119141 Da
  • ChemSpider ID17146801

More details:

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

2,5-Diethoxy-N,N,4-trimethylbenzenesulfonamide [ACD/IUPAC Name]
2,5-Diéthoxy-N,N,4-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Diethoxy-N,N,4-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-diethoxy-N,N,4-trimethyl- [ACD/Index Name]
[(2,5-diethoxy-4-methylphenyl)sulfonyl]dimethylamine
2,5-diethoxy-N,N,4-trimethylbenzene-1-sulfonamide
929493-02-7 [RN]
AGN-PC-013S5G
AKOS001434926
AP-263/43412160
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 416.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±31.5 °C
    Index of Refraction: 1.509
    Molar Refractivity: 75.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.63
    ACD/KOC (pH 5.5): 896.91
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.63
    ACD/KOC (pH 7.4): 896.91
    Polar Surface Area: 64 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 252.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  66.6
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.985
      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)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.1623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3632
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3944 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  774.7
      Log Koc:  2.889 

 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 = 1.409 (BCF = 25.63)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+004  hours   (2975 days)
    Half-Life from Model Lake : 7.791E+005  hours   (3.246E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0896          10.1         1000       
   Water     15.6            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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