ChemSpider 2D Image | 4-Methyl-N-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}benzamide | C21H24N4O2

4-Methyl-N-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}benzamide

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID2125778

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

4-Methyl-N-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}benzamide [ACD/IUPAC Name]
4-Méthyl-N-{1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-yl}benzamide [French] [ACD/IUPAC Name]
4-methyl-N-{1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-yl}benzamide
Benzamide, 4-methyl-N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
292613-16-2 [RN]
4-methyl-N-(1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-yl)benzamide
4-Methyl-N-[1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl]-benzamide
4-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide
AC1ME6TO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36438020 [DBID]
ChemDiv1_004353 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 4.89
ACD/KOC (pH 5.5): 44.88
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 87.02
ACD/KOC (pH 7.4): 798.00
Polar Surface Area: 59 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 290.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-013  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  16.7
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.4 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 :   8.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.250E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -15.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2862
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0013  (months      )
   Biowin4 (Primary Survey Model) :   3.1611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0439
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6272
 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):  7.6E-009 Pa (5.7E-011 mm Hg)
  Log Koa (Koawin est  ): 18.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  395 
       Octanol/air (Koa) model:  5.52E+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 = 357.4281 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.546 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    :  6950
      Log Koc:  3.842 

 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 = 1.538 (BCF = 34.49)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+014  hours   (5.274E+012 days)
    Half-Life from Model Lake : 1.381E+015  hours   (5.754E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.28e-006       0.718        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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