ChemSpider 2D Image | MCOPPB | C26H40N4

MCOPPB

  • Molecular FormulaC26H40N4
  • Average mass408.623 Da
  • Monoisotopic mass408.325287 Da
  • ChemSpider ID21378267
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-(1-(1-methylcyclooctyl)-4-piperidinyl)-2-((3R)-3-piperidinyl)-1H-benzimidazole
1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[1-(1-Méthylcyclooctyl)-4-pipéridinyl]-2-[(3R)-3-pipéridinyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[1-(1-methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]- [ACD/Index Name]
MCOPPB [Wiki]
(R)-1-(1-(1-methylcyclooctyl)piperidin-4-yl)-2-(piperidin-3-yl)-1H-benzo[d]imidazole
1028969-49-4 [RN]
1108147-88-1 [RN]
1H-Benzimidazole, 1-[1-(1-methylcyclooctyl)-4-piperidinyl]-2-(3R)-3-piperidinyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 5.87
Polar Surface Area: 33 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.8±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 4.41E-010 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):  0.2055
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -9.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3723
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7788  (months      )
   Biowin4 (Primary Survey Model) :   2.7915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1556
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6991
 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):  5.88E-008 Pa (4.41E-010 mm Hg)
  Log Koa (Koawin est  ): 15.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51 
       Octanol/air (Koa) model:  1.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.7257 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.630 Min
   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    :  1.512E+006
      Log Koc:  6.180 

 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 = 3.923 (BCF = 8380)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+008  hours   (1.126E+007 days)
    Half-Life from Model Lake : 2.948E+009  hours   (1.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00856         0.921        1000       
   Water     2.87            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr




                    

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