ChemSpider 2D Image | N-[3-(1H-Benzimidazol-2-yl)propyl]cyclohexanecarboxamide | C17H23N3O

N-[3-(1H-Benzimidazol-2-yl)propyl]cyclohexanecarboxamide

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2399472

More details:

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

Cyclohexanecarboxamide, N-[3-(1H-benzimidazol-2-yl)propyl]- [ACD/Index Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-2-yl)propyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid [3-(1H-benzoimidazol-2-yl)-propyl]-amide
N-(3-(1H-benzimidazol-2-yl)propyl)cyclohexanecarboxamide
N-(3-benzimidazol-2-ylpropyl)cyclohexylcarboxamide

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

BAS 03422249 [DBID]
ZINC03899665 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.9±24.3 °C
Index of Refraction: 1.604
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 30.32
ACD/KOC (pH 5.5): 274.22
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 110.74
ACD/KOC (pH 7.4): 1001.46
Polar Surface Area: 58 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 245.9±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  15.15
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -10.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7439
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6278 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+004
      Log Koc:  4.214 

 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 = 1.999 (BCF = 99.74)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+009  hours   (9.54E+007 days)
    Half-Life from Model Lake : 2.498E+010  hours   (1.041E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00315         2.18         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.876           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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