ChemSpider 2D Image | MFCD03552027 | C21H25N5O

MFCD03552027

  • Molecular FormulaC21H25N5O
  • Average mass363.456 Da
  • Monoisotopic mass363.205902 Da
  • ChemSpider ID574889

More details:

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

3-Isopropyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Isopropyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Isopropyl-1-{[2-(4-morpholinyl)éthyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-Isopropyl-1-{[2-(morpholin-4-yl)ethyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03552027
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(1-methylethyl)-1-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
1-(2-morpholin-4-ylethylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-{[2-(morpholin-4-yl)ethyl]amino}-3-(propan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
13-{[2-(morpholin-4-yl)ethyl]amino}-11-(propan-2-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-(methylethyl)-4-[(2-morpholin-4-ylethyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3391/0143845 [DBID]
BAS 05347913 [DBID]
IFLab1_005683 [DBID]
MLS000036417 [DBID]
SMR000035890 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 3.98
    ACD/KOC (pH 5.5): 34.63
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 100.68
    ACD/KOC (pH 7.4): 876.16
    Polar Surface Area: 66 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 289.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  0.7331
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.9 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 :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1498
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8403  (months      )
   Biowin4 (Primary Survey Model) :   2.7835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3287
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9196
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 21.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  4.86E+008 
   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 = 175.9959 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   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    :  1.535E+004
      Log Koc:  4.186 

 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 = 2.436 (BCF = 273)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+015  hours   (3.208E+014 days)
    Half-Life from Model Lake : 8.398E+016  hours   (3.499E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.26e-009       1.46         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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