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Search term: VJPVIFMSCXIHLI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Ethyl-N-(3-hydroxyphenyl)-2-methoxybenzenesulfonamide | C15H17NO4S

5-Ethyl-N-(3-hydroxyphenyl)-2-methoxybenzenesulfonamide

  • Molecular FormulaC15H17NO4S
  • Average mass307.365 Da
  • Monoisotopic mass307.087830 Da
  • ChemSpider ID4959684

More details:

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

5-Ethyl-N-(3-hydroxyphenyl)-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
5-Éthyl-N-(3-hydroxyphényl)-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
5-Ethyl-N-(3-hydroxyphenyl)-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 5-ethyl-N-(3-hydroxyphenyl)-2-methoxy- [ACD/Index Name]
[(5-ethyl-2-methoxyphenyl)sulfonyl](3-hydroxyphenyl)amine
5-Ethyl-N-(3-hydroxy-phenyl)-2-methoxy-benzenesulfonamide
873673-90-6 [RN]
AC1O5FW7
AGN-PC-0LTPL2
AKOS001287247
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06701254 [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: 504.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 259.2±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 81.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.60
    ACD/KOC (pH 5.5): 1222.76
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 108.68
    ACD/KOC (pH 7.4): 919.04
    Polar Surface Area: 84 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 233.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-010  (Modified Grain method)
    Subcooled liquid VP: 5.53E-008 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):  67.99
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9036
   Biowin2 (Non-Linear Model)     :   0.9151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0598
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1459
 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):  7.37E-006 Pa (5.53E-008 mm Hg)
  Log Koa (Koawin est  ): 13.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  5.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0709 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3964
      Log Koc:  3.598 

 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 = 1.819 (BCF = 65.89)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.888E+008  hours   (2.037E+007 days)
    Half-Life from Model Lake : 5.332E+009  hours   (2.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000337        1.27         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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