ChemSpider 2D Image | MFCD01066716 | C20H18N4O

MFCD01066716

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID484165

More details:

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

2-Ethyl-1-[(2-furylmethyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Ethyl-1-[(2-furylmethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Éthyl-1-[(2-furylméthyl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD01066716
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-ethyl-1-[(2-furanylmethyl)amino]-3-methyl- [ACD/Index Name]
TCMDC-124079
2-ET-1-((2-FURYLMETHYL)AMINO)-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-ethyl-1-(furan-2-ylmethylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
2-Ethyl-1-[(furan-2-ylmethyl)-amino]-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-ethyl-1-[(furan-2-ylmethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0038364 [DBID]
MLS000533588 [DBID]
SMR000141026 [DBID]
ZINC00135308 [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: 1.666
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 285.43
ACD/KOC (pH 5.5): 1564.42
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 656.60
ACD/KOC (pH 7.4): 3598.78
Polar Surface Area: 66 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 262.2±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.14E-009 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):  0.00493
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.9010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1020  (months      )
   Biowin4 (Primary Survey Model) :   3.0604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3688
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6902
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 18.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  1.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8075 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.092E+005
      Log Koc:  5.320 

 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 = 3.666 (BCF = 4631)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.95E+011  hours   (2.062E+010 days)
    Half-Life from Model Lake :   5.4E+012  hours   (2.25E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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-006       1.95         1000       
   Water     3.39            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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