ChemSpider 2D Image | 1-[4-(4-{[1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenyl]ethanone | C21H27N5O4S

1-[4-(4-{[1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenyl]ethanone

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID2492477

More details:

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

1-[4-(4-{[1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-{[1-(1H-Imidazol-5-ylsulfonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4-{[1-(1H-Imidazol-5-ylsulfonyl)-3-pipéridinyl]carbonyl}-1-pipérazinyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-[[1-(1H-imidazol-5-ylsulfonyl)-3-piperidinyl]carbonyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
1-[4-(4-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-3-yl]carbonyl}piperazin-1-yl)phenyl]ethanone

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

MLS000089587 [DBID]
SMR000027935 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 773.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.7±35.7 °C
Index of Refraction: 1.621
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.21
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.63
ACD/KOC (pH 7.4): 69.44
Polar Surface Area: 115 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 327.9±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-016  (Modified Grain method)
    Subcooled liquid VP: 3.83E-013 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):  618.3
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -19.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8831  (months      )
   Biowin4 (Primary Survey Model) :   3.1001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2338
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7713
 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):  5.11E-011 Pa (3.83E-013 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+004 
       Octanol/air (Koa) model:  1.36E+007 
   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 = 239.8400 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  1196
      Log Koc:  3.078 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.292E+017  hours   (3.872E+016 days)
    Half-Life from Model Lake : 1.014E+019  hours   (4.224E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.89e-008       1.07         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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