ChemSpider 2D Image | 4-(Azepan-1-ylsulfonyl)-N-[(E)-(4-methoxy-1-naphthyl)methylene]aniline | C24H26N2O3S

4-(Azepan-1-ylsulfonyl)-N-[(E)-(4-methoxy-1-naphthyl)methylene]aniline

  • Molecular FormulaC24H26N2O3S
  • Average mass422.540 Da
  • Monoisotopic mass422.166412 Da
  • ChemSpider ID873787

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[4-(1-Azepanylsulfonyl)phenyl]-1-(4-methoxy-1-naphthyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(1-Azepanylsulfonyl)phenyl]-1-(4-methoxy-1-naphthyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(1-Azépanylsulfonyl)phényl]-1-(4-méthoxy-1-naphtyl)méthanimine [French] [ACD/IUPAC Name]
4-(Azepan-1-ylsulfonyl)-N-[(E)-(4-methoxy-1-naphthyl)methylene]aniline
Benzenamine, 4-[(hexahydro-1H-azepin-1-yl)sulfonyl]-N-[(1E)-(4-methoxy-1-naphthalenyl)methylene]- [ACD/Index Name]
({4-[(1E)-2-(4-methoxynaphthyl)-1-azavinyl]phenyl}sulfonyl)azaperhydroepine
(1E)-N-[4-(AZEPANE-1-SULFONYL)PHENYL]-1-(4-METHOXYNAPHTHALEN-1-YL)METHANIMINE
(E)-4-(azepan-1-ylsulfonyl)-N-((4-methoxynaphthalen-1-yl)methylene)aniline
[4-(1-azepanylsulfonyl)phenyl][(4-methoxy-1-naphthyl)methylene]amine
[4-(azepan-1-ylsulfonyl)phenyl][(1E)-(4-methoxy-1-naphthyl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40387183 [DBID]
ZINC00672058 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 617.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 120.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5910.29
    ACD/KOC (pH 5.5): 17429.42
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5911.56
    ACD/KOC (pH 7.4): 17433.17
    Polar Surface Area: 67 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 346.1±7.0 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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.83E-010 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):  0.05811
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.3223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2073  (months      )
   Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7068
 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):  6.44E-008 Pa (4.83E-010 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.6 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9731 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 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    :  3.895E+006
      Log Koc:  6.590 

 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 = 3.431 (BCF = 2697)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.094E+006  hours   (1.706E+005 days)
    Half-Life from Model Lake : 4.466E+007  hours   (1.861E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0281          1.8          1000       
   Water     6.2             1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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