ChemSpider 2D Image | 5,6,7,8-tetrahydrocarbazole-3-acetic acid | C14H15NO2

5,6,7,8-tetrahydrocarbazole-3-acetic acid

  • Molecular FormulaC14H15NO2
  • Average mass229.274 Da
  • Monoisotopic mass229.110275 Da
  • ChemSpider ID87874

More details:

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

1H-Carbazole-6-acetic acid, 2,3,4,9-tetrahydro- [ACD/Index Name]
2,3,4,9-Tetrahydro-1H-carbazol-6-ylacetic acid [ACD/IUPAC Name]
2,3,4,9-Tetrahydro-1H-carbazol-6-ylessigsäure [German] [ACD/IUPAC Name]
5,6,7,8-tetrahydrocarbazole-3-acetic acid
Acide 2,3,4,9-tétrahydro-1H-carbazol-6-ylacétique [French] [ACD/IUPAC Name]
1H-Carbazole-6-acetic acid, 2,3,4,9-tetrahydro- (9CI)
2-(2,3,4,9-TETRAHYDRO-1H-CARBAZOL-6-YL)ACETIC ACID
28484-36-8 [RN]
2937-83-9 [RN]
5,6,7, 8-Tetrahydrocarbazole-3-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH 2835 [DBID]
NSC 117718 [DBID]
NSC117718 [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: 460.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.4±27.3 °C
Index of Refraction: 1.678
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 18.07
ACD/KOC (pH 5.5): 150.84
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 53 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 176.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  85.5
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.123 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 :   6.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8751
   Biowin2 (Non-Linear Model)     :   0.8935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8325  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1312
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3442 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1787
      Log Koc:  3.252 

 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: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+008  hours   (5.369E+006 days)
    Half-Life from Model Lake : 1.406E+009  hours   (5.857E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000157        1.24         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.65            3.24e+003    0          
     Persistence Time: 783 hr

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