ChemSpider 2D Image | N-(2-Hydroxyethyl)benzenesulfonamide | C8H11NO3S

N-(2-Hydroxyethyl)benzenesulfonamide

  • Molecular FormulaC8H11NO3S
  • Average mass201.243 Da
  • Monoisotopic mass201.045959 Da
  • ChemSpider ID1367486

More details:

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

59724-42-4 [RN]
Benzenesulfonamide, N-(2-hydroxyethyl)- [ACD/Index Name]
MFCD00456926 [MDL number]
N-(2-Hydroxyethyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
(2-hydroxyethyl)(phenylsulfonyl)amine
[59724-42-4] [RN]
9724-42-9 [RN]
AC1LWAI3
More...

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

564419_ALDRICH [DBID]
AN-652/40152028 [DBID]
ZINC02057801 [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: 372.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 179.1±28.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 50.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.41
    ACD/KOC (pH 5.5): 44.54
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 44.52
    Polar Surface Area: 75 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 154.0±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 3.27E-006 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):  5.651e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5051e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4145
   Biowin6 (MITI Non-Linear Model):   0.3057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7619
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.00767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2618 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.83
      Log Koc:  1.358 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+007  hours   (7.69E+005 days)
    Half-Life from Model Lake : 2.013E+008  hours   (8.389E+006 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       0.00135         16.8         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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