ChemSpider 2D Image | 1-Pyridin-3-yl-2,3,4,9-tetrahydro-1H-b-carboline-3-carboxylic acid | C17H15N3O2

1-Pyridin-3-yl-2,3,4,9-tetrahydro-1H-b-carboline-3-carboxylic acid

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID2106582

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

1-(3-Pyridinyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1-(3-Pyridinyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
1-(PYRIDIN-3-YL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
1-(pyridin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-(3-pyridinyl)- [ACD/Index Name]
1-Pyridin-3-yl-2,3,4,9-tetrahydro-1H-b-carboline-3-carboxylic acid
462630-19-9 [RN]
Acide 1-(3-pyridinyl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
(1R,3R)-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
[462630-19-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00012703 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 214.4±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  4676
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -16.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.3859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0332
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0285
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.2324 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.651 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.153E+004
      Log Koc:  4.333 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.969E+014  hours   (2.487E+013 days)
    Half-Life from Model Lake : 6.511E+015  hours   (2.713E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.91e-008       0.855        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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