ChemSpider 2D Image | N-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}dibenzo[b,d]furan-2-sulfonamide | C24H22N2O6S

N-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}dibenzo[b,d]furan-2-sulfonamide

  • Molecular FormulaC24H22N2O6S
  • Average mass466.506 Da
  • Monoisotopic mass466.119843 Da
  • ChemSpider ID2192046

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

2-Dibenzofuransulfonamide, N-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]- [ACD/Index Name]
Dibenzofuran-2-sulfonic acid [4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-amide
N-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}dibenzo[b,d]furan-2-sulfonamid [German] [ACD/IUPAC Name]
N-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}dibenzo[b,d]furan-2-sulfonamide [ACD/IUPAC Name]
N-{4-[2-(4-Morpholinyl)-2-oxoéthoxy]phényl}dibenzo[b,d]furane-2-sulfonamide [French] [ACD/IUPAC Name]
2-{4-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]phenoxy}-1-morpholin-4-ylethan-1-one
345987-68-0 [RN]
MFCD01580817
morpholine, 4-[[4-[(2-dibenzofuranylsulfonyl)amino]phenoxy]acetyl]-
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]dibenzo[b,d]furan-2-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04839277 [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: 721.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 390.0±35.7 °C
    Index of Refraction: 1.685
    Molar Refractivity: 124.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.01
    ACD/KOC (pH 5.5): 1044.69
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 93.57
    ACD/KOC (pH 7.4): 842.67
    Polar Surface Area: 106 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 328.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-015  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.4235
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -15.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5202
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0472  (months      )
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1337
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3148
 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):  3.35E-010 Pa (2.51E-012 mm Hg)
  Log Koa (Koawin est  ): 18.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+003 
       Octanol/air (Koa) model:  6.93E+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 =  98.2767 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 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    :  3.042E+004
      Log Koc:  4.483 

 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 = 1.402 (BCF = 25.26)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+014  hours   (1.133E+013 days)
    Half-Life from Model Lake : 2.967E+015  hours   (1.236E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.82e-005       2.61         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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