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Search term: MF = 'C_{23}H_{22}N_{2}O_{5}S'
ChemSpider 2D Image | N-[4-(4-Morpholinylsulfonyl)phenyl]-2-phenoxybenzamide | C23H22N2O5S

N-[4-(4-Morpholinylsulfonyl)phenyl]-2-phenoxybenzamide

  • Molecular FormulaC23H22N2O5S
  • Average mass438.496 Da
  • Monoisotopic mass438.124939 Da
  • ChemSpider ID1106577

More details:

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

Benzamide, N-[4-(4-morpholinylsulfonyl)phenyl]-2-phenoxy- [ACD/Index Name]
N-[4-(4-Morpholinylsulfonyl)phenyl]-2-phenoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)phenyl]-2-phenoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)phényl]-2-phénoxybenzamide [French] [ACD/IUPAC Name]
667408-47-1 [RN]
MFCD03575725
N-(4-morpholin-4-ylsulfonylphenyl)-2-phenoxybenzamide
N-[4-(morpholin-4-ylsulfonyl)phenyl](2-phenoxyphenyl)carboxamide
N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-phenoxybenzamide
N-[4-(Morpholine-4-sulfonyl)-phenyl]-2-phenoxy-benzamide

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

ZINC01149161 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 117.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.96
    ACD/KOC (pH 5.5): 1690.41
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.96
    ACD/KOC (pH 7.4): 1690.40
    Polar Surface Area: 93 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 325.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.52E-012 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):  2.76
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6616
   Biowin2 (Non-Linear Model)     :   0.5228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1311  (months      )
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3135
 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):  8.69E-010 Pa (6.52E-012 mm Hg)
  Log Koa (Koawin est  ): 17.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  1.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8794 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3854
      Log Koc:  3.586 

 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 = 1.829 (BCF = 67.43)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+013  hours   (7.382E+011 days)
    Half-Life from Model Lake : 1.933E+014  hours   (8.053E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       9.14e-005       2.95         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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