ChemSpider 2D Image | MFCD03663472 | C22H25N5O

MFCD03663472

  • Molecular FormulaC22H25N5O
  • Average mass375.467 Da
  • Monoisotopic mass375.205902 Da
  • ChemSpider ID1250811

More details:

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

2-Allyl-3-methyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Allyl-3-methyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Allyl-3-méthyl-1-{[2-(4-morpholinyl)éthyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-Allyl-3-methyl-1-{[2-(morpholin-4-yl)ethyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03663472
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[[2-(4-morpholinyl)ethyl]amino]-2-(2-propen-1-yl)- [ACD/Index Name]
11-methyl-13-{[2-(morpholin-4-yl)ethyl]amino}-12-(prop-2-en-1-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-allyl-3-methyl-1-((2-morpholinoethyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Allyl-3-methyl-1-(2-morpholin-4-yl-ethylamino)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-methyl-4-[(2-morpholin-4-ylethyl)amino]-3-prop-2-enyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3391/0143855 [DBID]
BAS 05347965 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 110.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 2.33
    ACD/KOC (pH 5.5): 19.47
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 111.19
    ACD/KOC (pH 7.4): 928.65
    Polar Surface Area: 66 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 305.1±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.2389
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.718 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 :   1.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -17.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6976  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3594
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2978
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 21.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  1.83E+009 
   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 = 210.8047 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.028E+004
      Log Koc:  4.481 

 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 = 2.809 (BCF = 644.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.534E+015  hours   (3.972E+014 days)
    Half-Life from Model Lake :  1.04E+017  hours   (4.333E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.05e-009       1.16         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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