ChemSpider 2D Image | MFCD00656762 | C23H22N4O2

MFCD00656762

  • Molecular FormulaC23H22N4O2
  • Average mass386.446 Da
  • Monoisotopic mass386.174286 Da
  • ChemSpider ID918631

More details:






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

1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD00656762
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-methyl- [ACD/Index Name]
1-((2-(3,4-DIMETHOXY-PH)ET)AMINO)-3-ME-PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-((3,4-dimethoxyphenethyl)amino)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36103034 [DBID]
BAS 00312780 [DBID]
EU-0046398 [DBID]
ZINC00787960 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 282.65
ACD/KOC (pH 5.5): 1589.91
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.71
ACD/KOC (pH 7.4): 3378.93
Polar Surface Area: 72 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 316.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.002132
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0133 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0100
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8619  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4759
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 21.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  4.4E+008 
   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 =  72.0609 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 Hrs
   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    :  1.128E+005
      Log Koc:  5.053 

 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 = 3.687 (BCF = 4867)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+014  hours   (7.001E+012 days)
    Half-Life from Model Lake : 1.833E+015  hours   (7.638E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       2.73e-007       3.56         1000       
   Water     3.28            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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