ChemSpider 2D Image | N-(2-Phenoxyphenyl)benzenesulfonamide | C18H15NO3S

N-(2-Phenoxyphenyl)benzenesulfonamide

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID1033916

More details:

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

Benzenesulfonamide, N-(2-phenoxyphenyl)- [ACD/Index Name]
N-(2-Phenoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Phénoxyphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Phenoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
(2-phenoxyphenyl)(phenylsulfonyl)amine
106149-16-0 [RN]
AC1LNXLV
ACMC-20m9r2
AGN-PC-0K2B2X
CTK0G3745
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/40847725 [DBID]
ZINC01008338 [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: 462.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.3±29.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 90.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.47
    ACD/KOC (pH 5.5): 4593.17
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 857.04
    ACD/KOC (pH 7.4): 4290.65
    Polar Surface Area: 64 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 249.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  4.495
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -6.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0544
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 10.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.00836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9952 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.705E+004
      Log Koc:  4.232 

 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 = 2.264 (BCF = 183.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+005  hours   (8645 days)
    Half-Life from Model Lake : 2.264E+006  hours   (9.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.11            5.35         1000       
   Water     14.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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