ChemSpider 2D Image | N-(2-Hydroxyethyl)-4-methoxybenzenesulfonamide | C9H13NO4S

N-(2-Hydroxyethyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC9H13NO4S
  • Average mass231.269 Da
  • Monoisotopic mass231.056534 Da
  • ChemSpider ID1549068

More details:

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

Benzenesulfonamide, N-(2-hydroxyethyl)-4-methoxy- [ACD/Index Name]
N-(2-Hydroxyethyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2-Hydroxy-ethyl)-4-methoxy-benzenesulfonamide
N-(2-Hydroxyéthyl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
(2-hydroxyethyl)[(4-methoxyphenyl)sulfonyl]amine
51038-86-9 [RN]
MFCD03015703
N-(2-HYDROXYETHYL)-4-METHOXYBENZENE-1-SULFONAMIDE

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

BAS 02106396 [DBID]
SDCCGMLS-0065524.P001 [DBID]
ZINC02476079 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 199.8±31.5 °C
    Index of Refraction: 1.546
    Molar Refractivity: 56.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.44
    ACD/KOC (pH 5.5): 65.96
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.44
    ACD/KOC (pH 7.4): 65.95
    Polar Surface Area: 84 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 178.0±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.78E-007 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):  3.348e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5126
   Biowin6 (MITI Non-Linear Model):   0.3858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7376
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.04E-005 Pa (6.78E-007 mm Hg)
  Log Koa (Koawin est  ): 9.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.545 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2720 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.25
      Log Koc:  1.211 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+008  hours   (1.395E+007 days)
    Half-Life from Model Lake : 3.652E+009  hours   (1.521E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00015         12.7         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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