ChemSpider 2D Image | 7-Cyclohexyl-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one | C24H22N4O

7-Cyclohexyl-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID1734669

More details:






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

7-Cyclohexyl-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]chinolin-14(5H)-on [German] [ACD/IUPAC Name]
7-Cyclohexyl-5-méthylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinoléin-14(5H)-one [French] [ACD/IUPAC Name]
7-Cyclohexyl-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one [ACD/IUPAC Name]
Benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one, 7-cyclohexyl-5-methyl- [ACD/Index Name]
402480-34-6 [RN]
5-Cyclohexyl-7-methyl-7H-4b,6,7,13-tetraaza-indeno[2,1-a]anthracen-12-one
7-cyclohexyl-5-methyl-5,8-dihydroquinolino[2',3'-5,4]pyrimidino[1,6-a]benzimidazol-14-one
7-cyclohexyl-5-methylbenzo[4',5']imidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
c24h22n4o

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

ZINC03192418 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.754
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 902.75
ACD/KOC (pH 5.5): 4512.63
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 922.94
ACD/KOC (pH 7.4): 4613.55
Polar Surface Area: 51 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 275.0±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-013  (Modified Grain method)
    Subcooled liquid VP: 9.24E-011 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):  0.01749
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.683E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -12.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4217
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0018  (months      )
   Biowin4 (Primary Survey Model) :   2.9172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2378
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1551
 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):  1.23E-008 Pa (9.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  244 
       Octanol/air (Koa) model:  4.67E+004 
   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 = 232.0319 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.302E+004
      Log Koc:  4.115 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+010  hours   (3.976E+009 days)
    Half-Life from Model Lake : 1.041E+012  hours   (4.337E+010 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       0.000771        1.11         1000       
   Water     6.36            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.4e+003 hr




                    

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