ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-6-ethyl-3-indolizinecarbaldehyde | C19H19NO

2-(3,4-Dimethylphenyl)-6-ethyl-3-indolizinecarbaldehyde

  • Molecular FormulaC19H19NO
  • Average mass277.360 Da
  • Monoisotopic mass277.146667 Da
  • ChemSpider ID2825776

More details:

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

2-(3,4-Dimethylphenyl)-6-ethyl-3-indolizincarbaldehyd [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-6-ethyl-3-indolizinecarbaldehyde [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)-6-éthyl-3-indolizinecarbaldéhyde [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-6-ethyl-3-indolizinecarboxaldehyde
2-(3,4-dimethylphenyl)-6-ethylindolizine-3-carbaldehyde
3-Indolizinecarboxaldehyde, 2-(3,4-dimethylphenyl)-6-ethyl- [ACD/Index Name]
558471-24-2 [RN]
MFCD05178437 [MDL number]
QA-1744

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 86.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3824.84
ACD/KOC (pH 5.5): 12765.23
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3824.84
ACD/KOC (pH 7.4): 12765.23
Polar Surface Area: 21 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 258.4±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.08496
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0641
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.1998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6543
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 15.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0890 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.489E+004
      Log Koc:  4.812 

 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 = 4.070 (BCF = 1.176e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.242E+007  hours   (2.184E+006 days)
    Half-Life from Model Lake : 5.719E+008  hours   (2.383E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000109        1.7          1000       
   Water     2.72            900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 3.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement