ChemSpider 2D Image | MFCD06798128 | C22H25NO2

MFCD06798128

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID11455793

More details:






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

169051-20-1 [RN]
9-(2-Ethylhexyl)-9H-carbazol-3,6-dicarbaldehyd [German] [ACD/IUPAC Name]
9-(2-Ethylhexyl)-9H-carbazole-3,6-dicarbaldehyde [ACD/IUPAC Name]
9-(2-Éthylhexyl)-9H-carbazole-3,6-dicarbaldéhyde [French] [ACD/IUPAC Name]
9-(2-Ethylhexyl)carbazole-3,6-dicarboxaldehyde
9H-Carbazole-3,6-dicarboxaldehyde, 9-(2-ethylhexyl)- [ACD/Index Name]
MFCD06798128
9-(2-ETHYLHEXYL)CARBAZOLE-3 6-DICARBOXA
9-(2-ETHYLHEXYL)CARBAZOLE-3 6-DICARBOXA&
9-(2-ethylhexyl)carbazole-3,6-dicarbaldehyde

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

649538_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±26.8 °C
Index of Refraction: 1.581
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12322.06
ACD/KOC (pH 5.5): 29491.70
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12322.06
ACD/KOC (pH 7.4): 29491.70
Polar Surface Area: 39 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 304.7±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  0.001263
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.016E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -7.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0603
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6987
   Biowin6 (MITI Non-Linear Model):   0.5736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0790
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  77.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4641 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6528
      Log Koc:  3.815 

 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 = 4.411 (BCF = 2.574e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+006  hours   (1.318E+005 days)
    Half-Life from Model Lake : 3.451E+007  hours   (1.438E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00735         2.1          1000       
   Water     2.12            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 3.61e+003 hr




                    

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