ChemSpider 2D Image | ?-carboline | C11H8N2

?-carboline

  • Molecular FormulaC11H8N2
  • Average mass168.195 Da
  • Monoisotopic mass168.068741 Da
  • ChemSpider ID115684

More details:

Featured data source
The Merck Index Online

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

?-carboline
244-69-9 [RN]
5-Carboline
5H-Pyrido(4,3-b)indole
5H-Pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
5H-Pyrido[4,3-b]indole [ACD/Index Name] [ACD/IUPAC Name]
5H-Pyrido[4,3-b]indole [French] [ACD/Index Name] [ACD/IUPAC Name]
g-carboline
MFCD00965976 [MDL number]
γ-Carboline
More...

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

89407EP2HE [DBID]
NSC 160470 [DBID]
NSC160470 [DBID]
UNII:89407EP2HE [DBID]
UNII-89407EP2HE [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 391.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 182.1±11.7 °C
    Index of Refraction: 1.785
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.95
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 11.37
    ACD/KOC (pH 7.4): 122.83
    Polar Surface Area: 29 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 129.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000598 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):  77.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3877.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2792
   Biowin2 (Non-Linear Model)     :   0.0509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5313
 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):  0.0797 Pa (0.000598 mm Hg)
  Log Koa (Koawin est  ): 9.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5658 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1887
      Log Koc:  3.276 

 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 = 0.919 (BCF = 8.301)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+006  hours   (6.605E+004 days)
    Half-Life from Model Lake : 1.729E+007  hours   (7.206E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00428         2.06         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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