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Search term: MF = 'C_{25}H_{23}NO_{5}S'
ChemSpider 2D Image | N-(9,9-dimethyl-7-oxo-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxybenzenesulfonamide | C25H23NO5S

N-(9,9-dimethyl-7-oxo-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC25H23NO5S
  • Average mass449.519 Da
  • Monoisotopic mass449.129700 Da
  • ChemSpider ID1116447

More details:

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

Benzenesulfonamide, 4-methoxy-N-(7,8,9,10-tetrahydro-9,9-dimethyl-7-oxobenzo[b]naphtho[2,1-d]furan-5-yl)- [ACD/Index Name]
N-(9,9-Dimethyl-7-oxo-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(9,9-Dimethyl-7-oxo-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-(9,9-Diméthyl-7-oxo-7,8,9,10-tétrahydrobenzo[b]naphto[2,1-d]furan-5-yl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(9,9-dimethyl-7-oxo-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxybenzenesulfonamide
432014-77-2 [RN]
AC1LPHWY
AGN-PC-0K3SK3
CHEMBL1450537
N-(7-keto-9,9-dimethyl-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxy-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40898134 [DBID]
BAS 13120215 [DBID]
EU-0078096 [DBID]
MLS000530761 [DBID]
SMR000135799 [DBID]
ZINC01164767 [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: 642.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.2±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 123.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6698.12
    ACD/KOC (pH 5.5): 19041.15
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5052.46
    ACD/KOC (pH 7.4): 14362.94
    Polar Surface Area: 94 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 335.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-011 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):  0.00104
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5430
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8382  (months      )
   Biowin4 (Primary Survey Model) :   3.0321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2054
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0514
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  1.79E+004 
   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 =  46.5140 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.759 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    :  8.042E+005
      Log Koc:  5.905 

 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 = 3.013 (BCF = 1029)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.564E+009  hours   (1.902E+008 days)
    Half-Life from Model Lake : 4.979E+010  hours   (2.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.026           5.52         1000       
   Water     2.9             1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

    Click to predict properties on the Chemicalize site


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