ChemSpider 2D Image | N-[4-(1H-Imidazol-1-yl)butyl]-2-isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide | C23H25N5O2

N-[4-(1H-Imidazol-1-yl)butyl]-2-isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID128754

More details:






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

11H-Pyrido[2,1-b]quinazoline-8-carboxamide, N-[4-(1H-imidazol-1-yl)butyl]-2-(1-methylethyl)-11-oxo- [ACD/Index Name]
N-[4-(1H-Imidazol-1-yl)butyl]-2-isopropyl-11-oxo-11H-pyrido[2,1-b]chinazolin-8-carboxamid [German] [ACD/IUPAC Name]
N-[4-(1H-Imidazol-1-yl)butyl]-2-isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide [ACD/IUPAC Name]
N-[4-(1H-Imidazol-1-yl)butyl]-2-isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide [French] [ACD/IUPAC Name]
11H-Pyrido(2,1-b)quinazoline-8-carboxamide, N-(4-(1H-imidazol-1-yl)butyl)-2-(1-methylethyl)-11-oxo-
2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-imidazol-1-yl-butyl)-amide
88939-84-8 [RN]
IBMPQ
N-(4-1H-Imidazol-1-yl)butyl-2-(1-methylethyl)-11-oxo-11H-pyrido(2,1b)quinazoline-8-carboxamide
N-(4-1H-IMIDAZOL-1-YL)BUTYL-2-(ISOPROPYL)-11-OXO-11H-PYRIDO(2,1B)QUINAZOLINE-8-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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: 1.658
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.93
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 11.43
ACD/KOC (pH 7.4): 179.38
Polar Surface Area: 80 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 317.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-012 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):  23.39
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0304
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1242  (months      )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0216
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2294
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  1.11E+003 
   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 = 100.4986 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  9.947E+004
      Log Koc:  4.998 

 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 = 1.189 (BCF = 15.46)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.737E+011  hours   (3.224E+010 days)
    Half-Life from Model Lake : 8.441E+012  hours   (3.517E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0102          2.38         1000       
   Water     16              1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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