ChemSpider 2D Image | N-(2,3-Dimethoxybenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine | C22H28N4O3

N-(2,3-Dimethoxybenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine

  • Molecular FormulaC22H28N4O3
  • Average mass396.483 Da
  • Monoisotopic mass396.216156 Da
  • ChemSpider ID929512

More details:

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

1H-Benzimidazol-2-amine, N-[(2,3-dimethoxyphenyl)methyl]-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N-(2,3-Dimethoxybenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-(2,3-Dimethoxybenzyl)-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(2,3-Diméthoxybenzyl)-1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(2,3-Dimethoxy-benzyl)-[1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl]-amine
[(2,3-dimethoxyphenyl)methyl][1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]amine
578719-48-9 [RN]
N-(2,3-dimethoxybenzyl)-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-amine
N-[(2,3-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

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

BAS 07457324 [DBID]
TimTec1_007704 [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: 576.3±60.0 °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: 302.3±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 111.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 12.63
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 76.07
    ACD/KOC (pH 7.4): 696.20
    Polar Surface Area: 61 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 321.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  332.4
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.02 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 :   7.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.955E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8083  (months      )
   Biowin4 (Primary Survey Model) :   3.0238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6804
 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):  7.76E-008 Pa (5.82E-010 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  1.7E+005 
   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 = 409.2183 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.819 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+004
      Log Koc:  4.213 

 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 = 1.098 (BCF = 12.53)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+014  hours   (6.284E+012 days)
    Half-Life from Model Lake : 1.645E+015  hours   (6.855E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.18e-007       0.627        1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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