ChemSpider 2D Image | 10-{[(2R)-2-(Methoxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one | C24H22N2O3S

10-{[(2R)-2-(Methoxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one

  • Molecular FormulaC24H22N2O3S
  • Average mass418.508 Da
  • Monoisotopic mass418.135101 Da
  • ChemSpider ID113979
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

10-{[(2R)-2-(Methoxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]chinolizin-7-on [German] [ACD/IUPAC Name]
10-{[(2R)-2-(Methoxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one [ACD/IUPAC Name]
10-{[(2R)-2-(Méthoxyméthyl)-1-pyrrolidinyl]carbonyl}-8-phényl-7H-thiéno[2,3-a]quinolizin-7-one [French] [ACD/IUPAC Name]
7H-Thieno[2,3-a]quinolizin-7-one, 10-[[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl]-8-phenyl- [ACD/Index Name]
10-[(2R)-2-(METHOXYMETHYL)PYRROLIDINE-1-CARBONYL]-8-PHENYL-7H-THIENO[2,3-A]QUINOLIZIN-7-ONE
10-[(2R)-2-(METHOXYMETHYL)PYRROLIDINE-1-CARBONYL]-8-PHENYLTHIENO[2,3-A]QUINOLIZIN-7-ONE
104604-60-6 [RN]
2-(Methoxymethyl)-1-((7-oxo-8-phenyl-7H-thieno(2,3-a)quinolizin-10-yl)carbonyl)pyrrolidine
MOTQP
Pyrrolidine, 2-(methoxymethyl)-1-((7-oxo-8-phenyl-7H-thieno(2,3-a)quinolizin-10-yl)carbonyl)-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ro 195686 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.99
ACD/KOC (pH 5.5): 1499.60
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.99
ACD/KOC (pH 7.4): 1499.60
Polar Surface Area: 78 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 304.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 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):  5.57
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -13.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.6938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5577
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  1.29E+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 = 253.7246 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.625000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.030 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    :  4.511E+004
      Log Koc:  4.654 

 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 = 1.667 (BCF = 46.44)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+012  hours   (9.14E+010 days)
    Half-Life from Model Lake : 2.393E+013  hours   (9.971E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.68e-005       0.19         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.309           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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