ChemSpider 2D Image | MFCD03552015 | C19H20N4O

MFCD03552015

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID818368

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

3-ISOPROPYL-1-(4-MORPHOLINYL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
3-Isopropyl-1-(4-morpholinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Isopropyl-1-(4-morpholinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Isopropyl-1-(4-morpholinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-Isopropyl-1-(morpholin-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Isopropyl-1-morpholin-4-yl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
MFCD03552015
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(1-methylethyl)-1-(4-morpholinyl)- [ACD/Index Name]
1-(morpholin-4-yl)-3-(propan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
1-morpholin-4-yl-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05347901 [DBID]
ZINC00536152 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 7.83
ACD/KOC (pH 5.5): 60.03
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 152.51
ACD/KOC (pH 7.4): 1169.23
Polar Surface Area: 54 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 252.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  0.07244
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4041
   Biowin2 (Non-Linear Model)     :   0.1222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   2.9540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1417
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6937
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4727 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4425
      Log Koc:  3.646 

 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 = 2.667 (BCF = 464.4)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+011  hours   (9.661E+009 days)
    Half-Life from Model Lake : 2.529E+012  hours   (1.054E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       2.44e-006       2.61         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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