ChemSpider 2D Image | (1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid | C13H12ClNO2

(1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

  • Molecular FormulaC13H12ClNO2
  • Average mass249.693 Da
  • Monoisotopic mass249.055649 Da
  • ChemSpider ID5427833

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-6-Chlor-2,3,4,9-tetrahydro-1H-carbazol-1-carbonsäure [German] [ACD/IUPAC Name]
(1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid [ACD/IUPAC Name]
1H-Carbazole-1-carboxylic acid, 6-chloro-2,3,4,9-tetrahydro-, (1R)- [ACD/Index Name]
Acide (1R)-6-chloro-2,3,4,9-tétrahydro-1H-carbazole-1-carboxylique [French] [ACD/IUPAC Name]
2J2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.9±28.7 °C
Index of Refraction: 1.693
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 38.93
ACD/KOC (pH 5.5): 290.67
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.71
Polar Surface Area: 53 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 172.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  63.12
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.423 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 :   4.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6283
   Biowin2 (Non-Linear Model)     :   0.3197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1089
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  3.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2846 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): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1635
      Log Koc:  3.214 

 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: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+008  hours   (8.344E+006 days)
    Half-Life from Model Lake : 2.185E+009  hours   (9.102E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       4.75e-005       1.24         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.805           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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