ChemSpider 2D Image | 3-Cyclopentyl-1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-1-propanone | C26H29FN2O2

3-Cyclopentyl-1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl]-1-propanone

  • Molecular FormulaC26H29FN2O2
  • Average mass420.519 Da
  • Monoisotopic mass420.221313 Da
  • ChemSpider ID13140230

More details:

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

1-Propanone, 3-cyclopentyl-1-[1-(4-fluorophenyl)-1,3,4,9-tetrahydro-6-methoxy-2H-pyrido[3,4-b]indol-2-yl]- [ACD/Index Name]
3-Cyclopentyl-1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl]-1-propanone [ACD/IUPAC Name]
3-Cyclopentyl-1-[1-(4-fluorophényl)-6-méthoxy-1,3,4,9-tétrahydro-2H-β-carbolin-2-yl]-1-propanone [French] [ACD/IUPAC Name]
3-Cyclopentyl-1-[1-(4-fluorphenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl]-1-propanon [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.9±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9798.44
ACD/KOC (pH 5.5): 25029.95
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9798.44
ACD/KOC (pH 7.4): 25029.95
Polar Surface Area: 45 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 344.7±3.0 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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-012  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  0.007876
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -12.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1341
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0027
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8987
 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):  8.53E-008 Pa (6.4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.2 
       Octanol/air (Koa) model:  3.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8516 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.298E+006
      Log Koc:  6.968 

 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 = 4.225 (BCF = 1.678e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+011  hours   (1.069E+010 days)
    Half-Life from Model Lake : 2.799E+012  hours   (1.166E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       1.02e-005       1.05         1000       
   Water     0.86            4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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