ChemSpider 2D Image | 1-[4-(1H-Imidazol-5-yl)-1-piperidinyl]-1-heptanone | C15H25N3O

1-[4-(1H-Imidazol-5-yl)-1-piperidinyl]-1-heptanone

  • Molecular FormulaC15H25N3O
  • Average mass263.379 Da
  • Monoisotopic mass263.199768 Da
  • ChemSpider ID7971009

More details:

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

1-[4-(1H-Imidazol-5-yl)-1-piperidinyl]-1-heptanon [German] [ACD/IUPAC Name]
1-[4-(1H-Imidazol-5-yl)-1-piperidinyl]-1-heptanone [ACD/IUPAC Name]
1-[4-(1H-Imidazol-5-yl)-1-pipéridinyl]-1-heptanone [French] [ACD/IUPAC Name]
1-Heptanone, 1-[4-(1H-imidazol-5-yl)-1-piperidinyl]- [ACD/Index Name]
Carboperamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.7±26.8 °C
Index of Refraction: 1.527
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 18.62
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 49.23
ACD/KOC (pH 7.4): 495.11
Polar Surface Area: 49 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 247.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-007 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):  51.33
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7864  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.3598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7514
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0744 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3536
      Log Koc:  3.549 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.366E+007  hours   (3.069E+006 days)
    Half-Life from Model Lake : 8.035E+008  hours   (3.348E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00121         2.05         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.298           3.24e+003    0          
     Persistence Time: 772 hr

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