ChemSpider 2D Image | [3-(1-Azepanylsulfonyl)phenyl][4-(4-fluorophenyl)-1-piperazinyl]methanone | C23H28FN3O3S

[3-(1-Azepanylsulfonyl)phenyl][4-(4-fluorophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H28FN3O3S
  • Average mass445.550 Da
  • Monoisotopic mass445.183533 Da
  • ChemSpider ID1604271

More details:

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

[3-(1-Azepanylsulfonyl)phenyl][4-(4-fluorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[3-(1-Azépanylsulfonyl)phényl][4-(4-fluorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[3-(1-Azepanylsulfonyl)phenyl][4-(4-fluorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl][3-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]- [ACD/Index Name]
(3-(azepan-1-ylsulfonyl)phenyl)(4-(4-fluorophenyl)piperazin-1-yl)methanone
[3-(azepan-1-ylsulfonyl)phenyl][4-(4-fluorophenyl)piperazin-1-yl]methanone
[3-(Azepane-1-sulfonyl)-phenyl]-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
1-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzenesulfonyl}azepane
690246-74-3 [RN]

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

ZINC02700564 [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: 645.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.0±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.26
ACD/KOC (pH 5.5): 1477.89
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.60
ACD/KOC (pH 7.4): 1480.60
Polar Surface Area: 69 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 347.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  1.472
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2697
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4986  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7702
 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):  3.73E-008 Pa (2.8E-010 mm Hg)
  Log Koa (Koawin est  ): 16.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.4 
       Octanol/air (Koa) model:  4.85E+003 
   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 = 122.6561 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 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    :  8.892E+004
      Log Koc:  4.949 

 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 = 2.035 (BCF = 108.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+011  hours   (1.173E+010 days)
    Half-Life from Model Lake : 3.071E+012  hours   (1.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.17e-005       2.09         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement