ChemSpider 2D Image | [4-(1-Azepanylsulfonyl)-1-piperazinyl](phenyl)methanone | C17H25N3O3S

[4-(1-Azepanylsulfonyl)-1-piperazinyl](phenyl)methanone

  • Molecular FormulaC17H25N3O3S
  • Average mass351.464 Da
  • Monoisotopic mass351.161652 Da
  • ChemSpider ID2257697

More details:

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

[4-(1-Azepanylsulfonyl)-1-piperazinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(1-Azepanylsulfonyl)-1-piperazinyl](phenyl)methanone [ACD/IUPAC Name]
[4-(1-Azépanylsulfonyl)-1-pipérazinyl](phényl)méthanone [French] [ACD/IUPAC Name]
[4-(Azepan-1-ylsulfonyl)piperazin-1-yl](phenyl)methanone
[4-(Azepane-1-sulfonyl)-piperazin-1-yl]-phenyl-methanone
Methanone, [4-[(hexahydro-1H-azepin-1-yl)sulfonyl]-1-piperazinyl]phenyl- [ACD/Index Name]
(4-(azepan-1-ylsulfonyl)piperazin-1-yl)(phenyl)methanone
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-phenylmethanone
1-[(4-benzoyl-1-piperazinyl)sulfonyl]azepane
1-[(4-Benzoylpiperazin-1-yl)sulfonyl]azepane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383112 [DBID]
BAS 11404238 [DBID]
ZINC04487263 [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: 538.4±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±27.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 94.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.05
    ACD/KOC (pH 5.5): 77.24
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.05
    ACD/KOC (pH 7.4): 77.24
    Polar Surface Area: 69 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 268.5±5.0 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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-008 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):  218.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2060.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0315
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1909
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  3.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5861 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8698
      Log Koc:  3.939 

 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 = 0.601 (BCF = 3.994)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+010  hours   (5.306E+008 days)
    Half-Life from Model Lake : 1.389E+011  hours   (5.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.44e-005       3.44         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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