ChemSpider 2D Image | 1-[5-(4-ETHYLPIPERAZIN-1-YLSULFONYL)-2-METHOXYBENZOYL]AZEPANE | C20H31N3O4S

1-[5-(4-ETHYLPIPERAZIN-1-YLSULFONYL)-2-METHOXYBENZOYL]AZEPANE

  • Molecular FormulaC20H31N3O4S
  • Average mass409.543 Da
  • Monoisotopic mass409.203522 Da
  • ChemSpider ID7797685

More details:

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

1-[5-(4-ETHYLPIPERAZIN-1-YLSULFONYL)-2-METHOXYBENZOYL]AZEPANE
1-{5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]-2-METHOXYBENZOYL}AZEPANE
1-Azepanyl{5-[(4-ethyl-1-piperazinyl)sulfonyl]-2-methoxyphenyl}methanon [German] [ACD/IUPAC Name]
1-Azepanyl{5-[(4-ethyl-1-piperazinyl)sulfonyl]-2-methoxyphenyl}methanone [ACD/IUPAC Name]
1-Azépanyl{5-[(4-éthyl-1-pipérazinyl)sulfonyl]-2-méthoxyphényl}méthanone [French] [ACD/IUPAC Name]
Methanone, [5-[(4-ethyl-1-piperazinyl)sulfonyl]-2-methoxyphenyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-{5-[(4-ethyl-1-piperazinyl)sulfonyl]-2-methoxybenzoyl}azepane
892676-90-3 [RN]
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]methanone
Azepan-1-yl-[5-(4-ethyl-piperazine-1-sulfonyl)-2-methoxy-phenyl]-methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.5±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 109.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 12.88
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 32.23
    ACD/KOC (pH 7.4): 367.60
    Polar Surface Area: 79 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 340.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-009 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):  78.84
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  695.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.681E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9270  (months      )
   Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2482
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  2.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6827 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.486E+004
      Log Koc:  4.172 

 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 = 0.680 (BCF = 4.781)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.404E+012  hours   (3.918E+011 days)
    Half-Life from Model Lake : 1.026E+014  hours   (4.274E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.32e-007       1.68         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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