ChemSpider 2D Image | 1-(1,3,4,5-Tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-pentanone | C16H20N2O

1-(1,3,4,5-Tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-pentanone

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID16975033

More details:

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

1-(1,3,4,5-Tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-pentanon [German] [ACD/IUPAC Name]
1-(1,3,4,5-Tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-pentanone [ACD/IUPAC Name]
1-(1,3,4,5-Tétrahydro-2H-pyrido[4,3-b]indol-2-yl)-1-pentanone [French] [ACD/IUPAC Name]
1-Pentanone, 1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)- [ACD/Index Name]
1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)pentan-1-one
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
1-(1,3,4,5-Tetrahydro-pyrido[4,3-b]indol-2-yl)-pentan-1-one
1010892-41-7 [RN]
AGN-PC-01QM1I
AKOS004938452
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 468.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.9±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.91
    ACD/KOC (pH 5.5): 1152.54
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.91
    ACD/KOC (pH 7.4): 1152.54
    Polar Surface Area: 36 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 220.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  40.92
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8019  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1660
   Biowin6 (MITI Non-Linear Model):   0.0986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6820
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3465 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.196E+004
      Log Koc:  4.505 

 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 = 1.758 (BCF = 57.34)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+009  hours   (4.792E+007 days)
    Half-Life from Model Lake : 1.255E+010  hours   (5.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2.08e-005       1.11         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.396           3.24e+003    0          
     Persistence Time: 779 hr

    Click to predict properties on the Chemicalize site


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