ChemSpider 2D Image | 2,3,4,9-Tetrahydro-1H-carbazole-8-carboxylic acid | C13H13NO2

2,3,4,9-Tetrahydro-1H-carbazole-8-carboxylic acid

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID1554156

More details:

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

1H-Carbazole-8-carboxylic acid, 2,3,4,9-tetrahydro- [ACD/Index Name]
2,3,4,9-Tetrahydro-1H-carbazol-8-carbonsäure [German] [ACD/IUPAC Name]
2,3,4,9-Tetrahydro-1H-carbazole-8-carboxylic acid [ACD/IUPAC Name]
Acide 2,3,4,9-tétrahydro-1H-carbazole-8-carboxylique [French] [ACD/IUPAC Name]
MFCD00458334 [MDL number]
[65764-56-9] [RN]
2,3,4,9-Tetrahydro-1H-carbazole-8-carboxylicacid
5,6,7,8,9-pentahydro-4aH-carbazolecarboxylic acid
6,7,8,9-Tetrahydro-5H-carbazole-1-carboxylic acid
65764-56-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03662612 [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: 457.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 230.7±27.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 125.44
    ACD/KOC (pH 5.5): 932.52
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 3.60
    ACD/KOC (pH 7.4): 26.79
    Polar Surface Area: 53 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 161.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-007  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  17.01
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.3409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3318
 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):  0.00086 Pa (6.45E-006 mm Hg)
  Log Koa (Koawin est  ): 13.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  2.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8173 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.247E+008  hours   (5.195E+006 days)
    Half-Life from Model Lake :  1.36E+009  hours   (5.667E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       5.79e-005       1.67         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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