ChemSpider 2D Image | 2-Cyclohexyl-1H-benzimidazole | C13H16N2

2-Cyclohexyl-1H-benzimidazole

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID34477

More details:






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

1H-Benzimidazole, 2-cyclohexyl- [ACD/Index Name]
2-Cyclohexyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Cyclohexyl-1H-benzimidazole [ACD/IUPAC Name]
2-Cyclohexyl-1H-benzimidazole [French] [ACD/IUPAC Name]
36947-70-3 [RN]
1H-Benzimidazole, 2-cyclohexyl- (9CI)
1H-Benzimidazole,2-cyclohexyl-
2-cyclohexyl-1{H}-benzimidazole
2-cyclohexyl-1H-1,3-benzodiazole
2-cyclohexyl-1H-benzimidazole|1H-benzimidazole, 2-cyclohexyl-
More...

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

BAS 00439950 [DBID]
BRN 0178318 [DBID]
Enamine_001102 [DBID]
ZINC00235541 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 220.9±6.5 °C
Index of Refraction: 1.627
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 70.75
ACD/KOC (pH 5.5): 482.30
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 297.13
ACD/KOC (pH 7.4): 2025.52
Polar Surface Area: 29 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 176.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    Subcooled liquid VP: 5.18E-006 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):  15.12
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.6774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2380
   Biowin6 (MITI Non-Linear Model):   0.2090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2271
 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):  0.000691 Pa (5.18E-006 mm Hg)
  Log Koa (Koawin est  ): 8.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  9.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.00728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4090 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4079
      Log Koc:  3.611 

 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 = 2.420 (BCF = 262.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1127  hours   (46.97 days)
    Half-Life from Model Lake : 1.242E+004  hours   (517.3 days)

 Removal In Wastewater Treatment:
    Total removal:              32.42  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           2.69         1000       
   Water     16.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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