ChemSpider 2D Image | Ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate | C15H17NO3

Ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID2117786

More details:






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

1H-Carbazole-6-carboxylic acid, 2,3,4,9-tetrahydro-1-hydroxy-, ethyl ester [ACD/Index Name]
1-Hydroxy-2,3,4,9-tétrahydro-1H-carbazole-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
8-Hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
Ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate [ACD/IUPAC Name]
Ethyl-1-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-6-carboxylat [German] [ACD/IUPAC Name]
331760-77-1 [RN]
5311-41-1 [RN]
C15H17NO3
ethyl 1-hydroxy-2,3,4,9-tetrahydro-1{H}-carbazole-6-carboxylate
ethyl 8-hydroxy-5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/34614007 [DBID]
BAS 00584513 [DBID]
BIM-0016822.P001 [DBID]
CBMicro_016791 [DBID]
EU-0074331 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 472.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.8±27.3 °C
Index of Refraction: 1.654
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.42
ACD/KOC (pH 5.5): 853.95
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.42
ACD/KOC (pH 7.4): 853.95
Polar Surface Area: 62 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 200.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  84.08
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  610.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0117
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4941
   Biowin6 (MITI Non-Linear Model):   0.4776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4721
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5027 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.1
      Log Koc:  2.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.462 (BCF = 28.94)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.599E+009  hours   (1.499E+008 days)
    Half-Life from Model Lake : 3.926E+010  hours   (1.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       9.92e-005       1.88         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr




                    

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