ChemSpider 2D Image | N-(2-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide | C25H29N3O

N-(2-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide

  • Molecular FormulaC25H29N3O
  • Average mass387.517 Da
  • Monoisotopic mass387.231049 Da
  • ChemSpider ID4695103

  • Double-bond stereo - Double-bond stereo

More details:

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

Cyclohexanecarboxamide, N-[2-[1-[(2E)-3-phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-{1-[(2E)-3-Phényl-2-propén-1-yl]-1H-benzimidazol-2-yl}éthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
876712-29-7 [RN]
Cyclohexanecarboxylic acid {2-[1-(3-phenyl-allyl)-1H-benzoimidazol-2-yl]-ethyl}-amide
N-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
N-[2-[1-(3-phenylprop-2-enyl)-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
N-[2-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
N-{2-[1-((2E)-3-phenylprop-2-enyl)benzimidazol-2-yl]ethyl}cyclohexylcarboxamide

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

BAS 10420271 [DBID]
ZINC04384996 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 657.7±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.6±31.2 °C
Index of Refraction: 1.618
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1544.82
ACD/KOC (pH 5.5): 5789.67
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2522.85
ACD/KOC (pH 7.4): 9455.12
Polar Surface Area: 47 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 338.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.0256
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.629E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9560
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0736
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1500
 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):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 16.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  1.61E+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 = 175.3819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.9819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.701 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.146E+006
      Log Koc:  6.332 

 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 = 3.948 (BCF = 8869)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+009  hours   (1.177E+008 days)
    Half-Life from Model Lake : 3.082E+010  hours   (1.284E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0111          1.07         1000       
   Water     2.81            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 4e+003 hr

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