ChemSpider 2D Image | 10-Chloro-1-[[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-3-phenyl-4H-benzo[a]quinolizin-4-one | C25H21ClN2O3

10-Chloro-1-[[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-3-phenyl-4H-benzo[a]quinolizin-4-one

  • Molecular FormulaC25H21ClN2O3
  • Average mass432.899 Da
  • Monoisotopic mass432.124084 Da
  • ChemSpider ID2299378

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-10-Chloro-1-(2-(hydroxymethyl)pyrrolidine-1-carbonyl)-3-phenyl-4H-pyrido[2,1-a]isoquinolin-4-one
104604-66-2 [RN]
10-Chlor-1-{[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-3-phenyl-4H-pyrido[2,1-a]isochinolin-4-on [German] [ACD/IUPAC Name]
10-Chloro-1-[[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-3-phenyl-4H-benzo[a]quinolizin-4-one
10-Chloro-1-{[(2R)-2-(hydroxyméthyl)-1-pyrrolidinyl]carbonyl}-3-phényl-4H-pyrido[2,1-a]isoquinoléin-4-one [French] [ACD/IUPAC Name]
10-Chloro-1-{[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-3-phenyl-4H-pyrido[2,1-a]isoquinolin-4-one [ACD/IUPAC Name]
4H-Benzo[a]quinolizin-4-one, 10-chloro-1-[[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-3-phenyl- [ACD/Index Name]
(R)-1-((10-Chloro-4-oxo-3-phenyl-4H-benzo(a)quinolizin-1-yl)carbonyl)-2-pyrrolidinemethanol
1-((10-Chloro-4-oxo-3-phenyl-4H-benzo(a)quinolizin-1-yl)carbonyl)-2-pyrrolidine methanol
2-Pyrrolidinemethanol, 1-((10-chloro-4-oxo-3-phenyl-4H-benzo(a)quinolizin-1-yl)carbonyl)-, (R)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 706.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.0±32.9 °C
Index of Refraction: 1.723
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.41
ACD/KOC (pH 5.5): 2386.39
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.41
ACD/KOC (pH 7.4): 2386.39
Polar Surface Area: 61 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 300.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-017  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1.236
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.13 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 :   1.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -15.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1372
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1429  (months      )
   Biowin4 (Primary Survey Model) :   3.6677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1763
 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):  3.77E-012 Pa (2.83E-014 mm Hg)
  Log Koa (Koawin est  ): 18.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+005 
       Octanol/air (Koa) model:  1.65E+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 = 200.6520 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.565826 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.037 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    :  4.062E+004
      Log Koc:  4.609 

 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 = 1.525 (BCF = 33.52)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.247E+013  hours   (2.603E+012 days)
    Half-Life from Model Lake : 6.815E+014  hours   (2.84E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00281         0.198        1000       
   Water     11.3            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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