ChemSpider 2D Image | 10-{[(2R)-2-(Hydroxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one | C23H20N2O3S

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

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID113978

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

10-{[(2R)-2-(Hydroxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]chinolizin-7-on [German] [ACD/IUPAC Name]
10-{[(2R)-2-(Hydroxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one [ACD/IUPAC Name]
10-{[(2R)-2-(Hydroxyméthyl)-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-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-8-phenyl- [ACD/Index Name]
10-[(2R)-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBONYL]-8-PHENYL-7H-THIENO[2,3-A]QUINOLIZIN-7-ONE
10-[(2R)-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBONYL]-8-PHENYLTHIENO[2,3-A]QUINOLIZIN-7-ONE
104604-59-3 [RN]
2-(hydroxymethyl)-1-((7-oxo-8-phenyl-7H-thieno(2,3-a)quinolizin-10-yl)carbonyl)pyrrolidine
2-(HYDROXYMETHYL)-1-((7-OXO-8-PHENYL-7H-THIENO[2,3-A]QUINOLIZIN-10-YL)CARBONYL)PYRROLIDINE
HOTQP

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.7±31.5 °C
Index of Refraction: 1.735
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.15
ACD/KOC (pH 5.5): 614.04
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.15
ACD/KOC (pH 7.4): 614.04
Polar Surface Area: 89 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 279.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-016  (Modified Grain method)
    Subcooled liquid VP: 5.96E-014 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):  26.94
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2394.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -16.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2621
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1163
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0881
 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):  7.95E-012 Pa (5.96E-014 mm Hg)
  Log Koa (Koawin est  ): 18.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+005 
       Octanol/air (Koa) model:  8.22E+005 
   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 = 235.8348 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  1.36E+004
      Log Koc:  4.133 

 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 = 0.478 (BCF = 3.009)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.886E+014  hours   (2.869E+013 days)
    Half-Life from Model Lake : 7.512E+015  hours   (3.13E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000384        0.192        1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement