ChemSpider 2D Image | N-{[1-(3-Chlorobenzyl)-1H-imidazol-2-yl]methyl}-N-isobutylcyclopentanecarboxamide | C21H28ClN3O

N-{[1-(3-Chlorobenzyl)-1H-imidazol-2-yl]methyl}-N-isobutylcyclopentanecarboxamide

  • Molecular FormulaC21H28ClN3O
  • Average mass373.919 Da
  • Monoisotopic mass373.192078 Da
  • ChemSpider ID6353876

More details:

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

Cyclopentanecarboxamide, N-[[1-[(3-chlorophenyl)methyl]-1H-imidazol-2-yl]methyl]-N-(2-methylpropyl)- [ACD/Index Name]
N-{[1-(3-Chlorbenzyl)-1H-imidazol-2-yl]methyl}-N-isobutylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N-{[1-(3-Chlorobenzyl)-1H-imidazol-2-yl]methyl}-N-isobutylcyclopentanecarboxamide [ACD/IUPAC Name]
N-{[1-(3-Chlorobenzyl)-1H-imidazol-2-yl]méthyl}-N-isobutylcyclopentanecarboxamide [French] [ACD/IUPAC Name]

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

ZINC06689495 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 532.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±26.8 °C
Index of Refraction: 1.597
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 89.66
ACD/KOC (pH 5.5): 476.08
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 682.13
ACD/KOC (pH 7.4): 3622.00
Polar Surface Area: 38 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 316.2±7.0 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-011  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  0.1158
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5973
   Biowin2 (Non-Linear Model)     :   0.1645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1120  (months      )
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2387
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4609
 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):  1.26E-006 Pa (9.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0096 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.813E+005
      Log Koc:  5.258 

 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 = 3.432 (BCF = 2704)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.13E+007  hours   (3.804E+006 days)
    Half-Life from Model Lake :  9.96E+008  hours   (4.15E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00485         1.99         1000       
   Water     4.84            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  32.1            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

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