ChemSpider 2D Image | MFCD03664395 | C19H20N4O

MFCD03664395

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID3013390

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

2-Allyl-1-[(2-methoxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Allyl-1-[(2-methoxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Allyl-1-[(2-méthoxyéthyl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03664395
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(2-methoxyethyl)amino]-3-methyl-2-(2-propen-1-yl)- [ACD/Index Name]
1-(2-methoxyethylamino)-3-methyl-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[(2-methoxyethyl)amino]-3-methyl-2-(prop-2-en-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
2-allyl-1-((2-methoxyethyl)amino)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Allyl-1-(2-methoxy-ethylamino)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
4-[(2-methoxyethyl)amino]-2-methyl-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

BAS 05347959 [DBID]
ZINC04136884 [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: 1.613
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 98.06
ACD/KOC (pH 5.5): 640.02
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.24
ACD/KOC (pH 7.4): 2279.50
Polar Surface Area: 62 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 273.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  0.02227
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -13.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.2537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1892
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8224
 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):  1.21E-006 Pa (9.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  1.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8568 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6039
      Log Koc:  3.781 

 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 = 3.129 (BCF = 1345)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+012  hours   (1.062E+011 days)
    Half-Life from Model Lake : 2.782E+013  hours   (1.159E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       2.33e-007       2.62         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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