Found 86 results

Search term: MF = 'C_{29}H_{42}N_{4}O'
ChemSpider 2D Image | (3aS,7aS)-1-{1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-1H-benzimidazol-2-yl}octahydro-2H-indol-2-one | C29H42N4O

(3aS,7aS)-1-{1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-1H-benzimidazol-2-yl}octahydro-2H-indol-2-one

  • Molecular FormulaC29H42N4O
  • Average mass462.670 Da
  • Monoisotopic mass462.335876 Da
  • ChemSpider ID8380496

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,7aS)-1-{1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-1H-benzimidazol-2-yl}octahydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3aS,7aS)-1-{1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-1H-benzimidazol-2-yl}octahydro-2H-indol-2-one [ACD/IUPAC Name]
(3aS,7aS)-1-{1-[1-(1-Méthylcyclooctyl)-4-pipéridinyl]-1H-benzimidazol-2-yl}octahydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, octahydro-1-[1-[1-(1-methylcyclooctyl)-4-piperidinyl]-1H-benzimidazol-2-yl]-, (3aS,7aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.3±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 42.39
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 328.90
ACD/KOC (pH 7.4): 631.88
Polar Surface Area: 41 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 366.7±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.02E-012 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):  0.0005012
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16719 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 :   3.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -10.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3482
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1687
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4040
 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):  5.36E-010 Pa (4.02E-012 mm Hg)
  Log Koa (Koawin est  ): 18.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+003 
       Octanol/air (Koa) model:  5.79E+005 
   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 = 324.4188 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.738 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    :  3.16E+006
      Log Koc:  6.500 

 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 = 4.144 (BCF = 1.394e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.936E+009  hours   (1.64E+008 days)
    Half-Life from Model Lake : 4.293E+010  hours   (1.789E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00333         0.791        1000       
   Water     0.772           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


Advertisement