ChemSpider 2D Image | 4-[(3S)-1-Azabicyclo[2.2.2]oct-3-ylamino]-6-chloro-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2(3H)-quinolinone | C23H22ClN5O

4-[(3S)-1-Azabicyclo[2.2.2]oct-3-ylamino]-6-chloro-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2(3H)-quinolinone

  • Molecular FormulaC23H22ClN5O
  • Average mass419.907 Da
  • Monoisotopic mass419.151276 Da
  • ChemSpider ID9677449
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2(3H)-Quinolinone, 4-[(3S)-1-azabicyclo[2.2.2]oct-3-ylamino]-6-chloro-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)- [ACD/Index Name]
4-[(3S)-1-Azabicyclo[2.2.2]oct-3-ylamino]-6-chlor-3-(1,3-dihydro-2H-benzimidazol-2-yliden)-2(3H)-chinolinon [German] [ACD/IUPAC Name]
4-[(3S)-1-Azabicyclo[2.2.2]oct-3-ylamino]-6-chloro-3-(1,3-dihydro-2H-benzimidazol-2-ylidène)-2(3H)-quinoléinone [French] [ACD/IUPAC Name]
4-[(3S)-1-Azabicyclo[2.2.2]oct-3-ylamino]-6-chloro-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2(3H)-quinolinone [ACD/IUPAC Name]
CHIR124
CHIR-124
compound 11 [PMID: 6603354]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 428.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 212.9±31.5 °C
Index of Refraction: 1.804
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 267.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-013  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  2.23
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.318E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -15.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0827
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5978  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6798  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7280
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7552
 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):  1.19E-008 Pa (8.9E-011 mm Hg)
  Log Koa (Koawin est  ): 19.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  253 
       Octanol/air (Koa) model:  4.81E+006 
   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 = 261.0776 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.497 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.925830 E-17 cm3/molecule-sec
      Half-Life =     1.238 Days (at 7E11 mol/cm3)
      Half-Life =     29.707 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    :  5.864E+006
      Log Koc:  6.768 

 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 = 2.017 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+014  hours   (1.182E+013 days)
    Half-Life from Model Lake : 3.094E+015  hours   (1.289E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.33e-007       0.952        1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr




                    

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