ChemSpider 2D Image | 6-Fluoro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-beta-carbolin-1-one | C23H20FN3O2

6-Fluoro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-β-carbolin-1-one

  • Molecular FormulaC23H20FN3O2
  • Average mass389.422 Da
  • Monoisotopic mass389.153961 Da
  • ChemSpider ID8084030

More details:






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

1H-Pyrido[3,4-b]indol-1-one, 6-fluoro-2,9-dihydro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)- [ACD/Index Name]
6-Fluor-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-β-carbolin-1-on [German] [ACD/IUPAC Name]
6-Fluoro-9-methyl-2-phenyl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-β-carbolin-1-one [ACD/IUPAC Name]
6-Fluoro-9-méthyl-2-phényl-4-(1-pyrrolidinylcarbonyl)-2,9-dihydro-1H-β-carbolin-1-one [French] [ACD/IUPAC Name]
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
205881-86-3 [RN]
6-Fluoro-9-methyl-2-phenyl-4-(pyrrolidine-1-carbonyl)-2,9-dihydro-β-carbolin-1-one
MFCD04113223 [MDL number]
SL 651498

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.57
ACD/KOC (pH 5.5): 762.05
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.57
ACD/KOC (pH 7.4): 762.05
Polar Surface Area: 46 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 289.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  52.51
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4781.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -10.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9974  (months      )
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4872
 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-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 12.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  0.904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9598 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.309000 E-17 cm3/molecule-sec
      Half-Life =     0.875 Days (at 7E11 mol/cm3)
      Half-Life =     21.011 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.628E+004
      Log Koc:  4.560 

 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 = 0.951 (BCF = 8.934)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+009  hours   (5.244E+007 days)
    Half-Life from Model Lake : 1.373E+010  hours   (5.721E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00676         1.81         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0989          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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