ChemSpider 2D Image | N-(4-Hydroxyphenyl)-N-methylmethanesulfonamide | C8H11NO3S

N-(4-Hydroxyphenyl)-N-methylmethanesulfonamide

  • Molecular FormulaC8H11NO3S
  • Average mass201.243 Da
  • Monoisotopic mass201.045959 Da
  • ChemSpider ID172217

More details:

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

3572-85-8 [RN]
Methanesulfonamide, N-(4-hydroxyphenyl)-N-methyl- [ACD/Index Name]
MFCD00584649 [MDL number]
N-(4-hydroxyphenyl)-N-methyl-Methanesulfonamide
N-(4-Hydroxyphenyl)-N-methylmethanesulfonamide [ACD/IUPAC Name]
N-(4-Hydroxyphényl)-N-méthylméthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)-N-methylmethansulfonamid [German] [ACD/IUPAC Name]
(4-hydroxyphenyl)methyl(methylsulfonyl)amine
4'-Hydroxy-N-methylmethanesulfonanilide
M & B 4470
More...

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

BRN 2806737 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 370.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 178.1±28.4 °C
    Index of Refraction: 1.600
    Molar Refractivity: 50.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 45.25
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 44.21
    Polar Surface Area: 66 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 146.9±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-006  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  1.389e+004
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.876e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7675
   Biowin2 (Non-Linear Model)     :   0.7426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2114
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3759
 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):  0.00965 Pa (7.24E-005 mm Hg)
  Log Koa (Koawin est  ): 8.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  4.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.0035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8997 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.17
      Log Koc:  1.965 

 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 = 0.267 (BCF = 1.847)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+005  hours   (1.39E+004 days)
    Half-Life from Model Lake : 3.639E+006  hours   (1.516E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0527          12.9         1000       
   Water     32.4            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 613 hr

    Click to predict properties on the Chemicalize site


    Advertisement