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Search term: MF = 'C_{22}H_{28}N_{4}O'
ChemSpider 2D Image | N-(4-Ethylbenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine | C22H28N4O

N-(4-Ethylbenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine

  • Molecular FormulaC22H28N4O
  • Average mass364.484 Da
  • Monoisotopic mass364.226318 Da
  • ChemSpider ID929504

More details:

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

1H-Benzimidazol-2-amine, N-[(4-ethylphenyl)methyl]-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N-(4-Ethylbenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-(4-Ethylbenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(4-Éthylbenzyl)-1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(4-Ethyl-benzyl)-[1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl]-amine
578697-26-4 [RN]
N-(4-ethylbenzyl)-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-amine
N-[(4-ethylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

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

BAS 07457314 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.6±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 109.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 9.84
    ACD/KOC (pH 5.5): 48.50
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 653.72
    ACD/KOC (pH 7.4): 3223.07
    Polar Surface Area: 42 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 309.2±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  33.74
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.88 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 :   3.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -12.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1577
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9204  (months      )
   Biowin4 (Primary Survey Model) :   2.8472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4808
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1740
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  9.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.3422 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.907 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.672E+004
      Log Koc:  4.986 

 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 = 2.171 (BCF = 148.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+011  hours   (1.437E+010 days)
    Half-Life from Model Lake : 3.764E+012  hours   (1.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       8.65e-006       0.697        1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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