ChemSpider 2D Image | MFCD03662515 | C24H22N4

MFCD03662515

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID1259725

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

2-Allyl-3-methyl-1-[(2-phenylethyl)amino]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Allyl-3-methyl-1-[(2-phenylethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Allyl-3-méthyl-1-[(2-phényléthyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03662515
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[(2-phenylethyl)amino]-2-(2-propen-1-yl)- [ACD/Index Name]
2-ALLYL-3-ME-1-((2-PHENYLETHYL)AMINO)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-Allyl-3-methyl-1-phenethylamino-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-methyl-4-[(2-phenylethyl)amino]-3-prop-2-enyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-1-(2-phenylethylamino)-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
3-methyl-1-[(2-phenylethyl)amino]-2-(prop-2-en-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01467947 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 528.72
ACD/KOC (pH 5.5): 2032.23
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2230.62
ACD/KOC (pH 7.4): 8573.71
Polar Surface Area: 53 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 320.0±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-013  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  9.087e-005
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.818E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9695  (months      )
   Biowin4 (Primary Survey Model) :   2.9447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3921
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8923
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 20.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  5.98E+007 
   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 =  65.2956 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 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    :  1.312E+006
      Log Koc:  6.118 

 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 = 4.199 (BCF = 1.582e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+011  hours   (1.65E+010 days)
    Half-Life from Model Lake : 4.321E+012  hours   (1.8E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       3.69e-005       3.36         1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.2e+003 hr




                    

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