ChemSpider 2D Image | 9-methylcarbazole-3-carboxylic acid | C14H11NO2

9-methylcarbazole-3-carboxylic acid

  • Molecular FormulaC14H11NO2
  • Average mass225.243 Da
  • Monoisotopic mass225.078979 Da
  • ChemSpider ID534127

More details:

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

89374-79-8 [RN]
9H-Carbazole-3-carboxylic acid, 9-methyl- [ACD/Index Name]
9-Methyl-9H-carbazol-3-carbonsäure [German] [ACD/IUPAC Name]
9-Methyl-9H-carbazole-3-carboxylic acid [ACD/IUPAC Name]
9-methylcarbazole-3-carboxylic acid
Acide 9-méthyl-9H-carbazole-3-carboxylique [French] [ACD/IUPAC Name]
[89374-79-8] [RN]
AC1LD9JK
ACMC-20ecd3
AGN-PC-0JTTMW
More...

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

MFCD00813989 [DBID]
BAS 07332571 [DBID]
ChemDiv2_001738 [DBID]
MLS000067202 [DBID]
SMR000124645 [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: 389.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 189.0±22.9 °C
Index of Refraction: 1.655
Molar Refractivity: 64.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 46.70
ACD/KOC (pH 5.5): 266.39
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 5.95
Polar Surface Area: 42 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 176.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  1.667
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7176 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 :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.001E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.5024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7208
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2500 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.6
      Log Koc:  2.321 

 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: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.819E+006  hours   (2.425E+005 days)
    Half-Life from Model Lake : 6.348E+007  hours   (2.645E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00119         1.77         1000       
   Water     11.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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