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ChemSpider 2D Image | Lirequinil | C26H25ClN2O3

Lirequinil

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID2308119

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3s)-1-((10-Chloro-6,7-dihydro-4-oxo-3-phenyl-4H-benzo(a)quinolizin-1-yl)carbonyl)-3-ethoxypyrrolidine.
(3S)-1-[(10-Chloro-6,7-dihydro-4-oxo-3-phenyl-4H-benzo[a]quinolizin-1-yl)carbonyl]-3-ethoxypyrrolidine
10-Chlor-1-{[(3S)-3-ethoxy-1-pyrrolidinyl]carbonyl}-3-phenyl-6,7-dihydro-4H-pyrido[2,1-a]isochinolin-4-on [German] [ACD/IUPAC Name]
10-Chloro-1-(((3S)-3-ethoxypyrrolidin-1-yl)carbonyl)-3-phenyl-6,7-dihydro-4H-pyrido[2,1-a]isoquinolin-4-one
10-Chloro-1-[[(3S)-3-ethoxy-1-pyrrolidinyl]carbonyl]-6,7-dihydro-3-phenyl-4H-benzo[a]quinolizin-4-one
10-Chloro-1-{[(3S)-3-éthoxy-1-pyrrolidinyl]carbonyl}-3-phényl-6,7-dihydro-4H-pyrido[2,1-a]isoquinoléin-4-one [French] [ACD/IUPAC Name]
10-Chloro-1-{[(3S)-3-ethoxy-1-pyrrolidinyl]carbonyl}-3-phenyl-6,7-dihydro-4H-pyrido[2,1-a]isoquinolin-4-one [ACD/IUPAC Name]
143943-73-1 [RN]
2VUW1087AD
4H-Benzo[a]quinolizin-4-one, 10-chloro-1-[[(3S)-3-ethoxy-1-pyrrolidinyl]carbonyl]-6,7-dihydro-3-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7302 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 694.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.8±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 491.19
ACD/KOC (pH 5.5): 2937.64
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 491.19
ACD/KOC (pH 7.4): 2937.64
Polar Surface Area: 50 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 331.6±5.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  0.7554
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1409
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7388
 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):  9.09E-009 Pa (6.82E-011 mm Hg)
  Log Koa (Koawin est  ): 16.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  9.04E+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 = 217.5591 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.395828 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.235 Min
   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    :  1.32E+005
      Log Koc:  5.121 

 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 = 2.277 (BCF = 189.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+011  hours   (1.048E+010 days)
    Half-Life from Model Lake : 2.745E+012  hours   (1.144E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000508        0.31         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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