ChemSpider 2D Image | N-(3,5-Dimethoxyphenyl)ethanesulfonamide | C10H15NO4S

N-(3,5-Dimethoxyphenyl)ethanesulfonamide

  • Molecular FormulaC10H15NO4S
  • Average mass245.295 Da
  • Monoisotopic mass245.072174 Da
  • ChemSpider ID3776805

More details:

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

Ethanesulfonamide, N-(3,5-dimethoxyphenyl)- [ACD/Index Name]
N-(3,5-Dimethoxyphenyl)ethanesulfonamide [ACD/IUPAC Name]
N-(3,5-Diméthoxyphényl)éthanesulfonamide [French] [ACD/IUPAC Name]
N-(3,5-Dimethoxyphenyl)ethansulfonamid [German] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)(ethylsulfonyl)amine
884622-65-5 [RN]
Ethanesulfonic acid (3,5-dimethoxy-phenyl)-amide
MFCD05137026
N-(3,5-dimethoxyphenyl)ethane-1-sulfonamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 374.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.1±30.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 61.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.08
    ACD/KOC (pH 5.5): 168.68
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 7.82
    ACD/KOC (pH 7.4): 145.30
    Polar Surface Area: 73 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 194.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-006  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  672.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4482
   Biowin6 (MITI Non-Linear Model):   0.2569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  0.00968 Pa (7.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  7.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.00609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1117 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.62
      Log Koc:  1.650 

 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 = 0.718 (BCF = 5.22)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+005  hours   (7049 days)
    Half-Life from Model Lake : 1.846E+006  hours   (7.691E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0321          1.23         1000       
   Water     29.3            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0955          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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