ChemSpider 2D Image | 4,9-Dihydro-3H-beta-carboline | C11H10N2

4,9-Dihydro-3H-β-carboline

  • Molecular FormulaC11H10N2
  • Average mass170.210 Da
  • Monoisotopic mass170.084396 Da
  • ChemSpider ID128596

More details:

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

3H-Pyrido(3,4-b)indole, 4,9-dihydro-
3H-Pyrido[3,4-b]indole, 4,9-dihydro- [ACD/Index Name]
4,9-Dihydro-3H-pyrido(3,4-b)indole
4,9-dihydro-3H-Pyrido[3,4-b]indole
4,9-Dihydro-3H-β-carbolin [German] [ACD/IUPAC Name]
4,9-Dihydro-3H-β-carboline [ACD/IUPAC Name]
4,9-Dihydro-3H-β-carboline [French] [ACD/IUPAC Name]
4894-26-2 [RN]
[4894-26-2] [RN]
3,4-dihydro-??-carboline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD-266/40153255 [DBID]
ZINC00332024 [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: 378.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 182.8±24.8 °C
    Index of Refraction: 1.702
    Molar Refractivity: 51.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 2.71
    ACD/KOC (pH 5.5): 32.19
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 35.75
    ACD/KOC (pH 7.4): 425.01
    Polar Surface Area: 28 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 133.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000384 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):  76.99
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -5.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.7629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.1775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2456
 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):  0.0512 Pa (0.000384 mm Hg)
  Log Koa (Koawin est  ): 9.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.000482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  0.0371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2376 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 1.916 (BCF = 82.41)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+004  hours   (1017 days)
    Half-Life from Model Lake : 2.664E+005  hours   (1.11E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0454          1.26         1000       
   Water     17.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.977           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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