ChemSpider 2D Image | 9-Ethyl-3-carbazolecarboxaldehyde | C15H13NO

9-Ethyl-3-carbazolecarboxaldehyde

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID74054

More details:

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

231-471-2 [EINECS]
7570-45-8 [RN]
9-Ethyl-3-carbazolecarboxaldehyde
9-Ethyl-9H-carbazol-3-carbaldehyd [German] [ACD/IUPAC Name]
9-Ethyl-9H-carbazole-3-carbaldehyde [ACD/IUPAC Name]
9-Éthyl-9H-carbazole-3-carbaldéhyde [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxaldehyde, 9-ethyl- [ACD/Index Name]
[7570-45-8] [RN]
3-Formyl-N-Ethylcarbazole
884494-78-4 [RN]
More...

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

MFCD00004963 [DBID]
151483_ALDRICH [DBID]
A2188/0092013 [DBID]
AE-508/25006682 [DBID]
CCRIS 4693 [DBID]
NSC231558 [DBID]
ZINC03861172 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±22.9 °C
Index of Refraction: 1.619
Molar Refractivity: 68.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.31
ACD/KOC (pH 5.5): 2968.08
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.31
ACD/KOC (pH 7.4): 2968.08
Polar Surface Area: 22 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 195.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-006  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  0.8981
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.016 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -5.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7206
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.3260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  0.00743 Pa (5.57E-005 mm Hg)
  Log Koa (Koawin est  ): 10.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000404 
       Octanol/air (Koa) model:  0.00272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9077 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.9
      Log Koc:  2.960 

 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 = 2.416 (BCF = 260.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.528E+004  hours   (1470 days)
    Half-Life from Model Lake :  3.85E+005  hours   (1.604E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0483          1.56         1000       
   Water     15.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  4.06            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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