ChemSpider 2D Image | N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide | C25H31N3O2

N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide

  • Molecular FormulaC25H31N3O2
  • Average mass405.533 Da
  • Monoisotopic mass405.241638 Da
  • ChemSpider ID2411703

More details:






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

Cyclohexanecarboxamide, N-[2-[1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-{1-[2-(4-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-{1-[2-(4-Méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}éthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
15039-58-4 [RN]
150661-91-9 [RN]
890819-86-0 [RN]
899713-86-1 [RN]
c25h31n3o2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10420209 [DBID]
NCGC00114713-01 [DBID]
ZINC04384987 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.4±29.6 °C
Index of Refraction: 1.613
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2320.52
ACD/KOC (pH 5.5): 8085.94
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3269.20
ACD/KOC (pH 7.4): 11391.63
Polar Surface Area: 56 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 343.8±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-011 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):  0.02907
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0059
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0409  (months      )
   Biowin4 (Primary Survey Model) :   3.4081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2934
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 17.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  9.44E+004 
   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 = 152.9884 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 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    :  7.906E+005
      Log Koc:  5.898 

 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 = 3.798 (BCF = 6274)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+010  hours   (1.117E+009 days)
    Half-Life from Model Lake : 2.923E+011  hours   (1.218E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00971         1.68         1000       
   Water     3.18            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 4.19e+003 hr




                    

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