ChemSpider 2D Image | 9-Benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid | C20H19NO2

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

  • Molecular FormulaC20H19NO2
  • Average mass305.370 Da
  • Monoisotopic mass305.141571 Da
  • ChemSpider ID8193549

More details:

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

1H-Carbazole-8-carboxylic acid, 2,3,4,9-tetrahydro-9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-2,3,4,9-tetrahydro-1H-carbazol-8-carbonsäure [German] [ACD/IUPAC Name]
9-Benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid [ACD/IUPAC Name]
Acide 9-benzyl-2,3,4,9-tétrahydro-1H-carbazole-8-carboxylique [French] [ACD/IUPAC Name]
9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CHEMBL452596
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452596/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.1±26.8 °C
Index of Refraction: 1.655
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 1738.35
ACD/KOC (pH 5.5): 4336.43
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 33.50
ACD/KOC (pH 7.4): 83.56
Polar Surface Area: 42 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 245.8±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.23E-008 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):  0.0632
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033913 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 :   2.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -8.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0165
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0655
 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):  1.23E-005 Pa (9.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5964 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.181E+004
      Log Koc:  4.856 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.516E+007  hours   (1.465E+006 days)
    Half-Life from Model Lake : 3.836E+008  hours   (1.598E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.00147         1.61         1000       
   Water     2.85            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 3.48e+003 hr

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