ChemSpider 2D Image | 2-(2,5-Dimethylphenyl)-6-ethylindolizine | C18H19N

2-(2,5-Dimethylphenyl)-6-ethylindolizine

  • Molecular FormulaC18H19N
  • Average mass249.350 Da
  • Monoisotopic mass249.151749 Da
  • ChemSpider ID3902713

More details:

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

2-(2,5-Dimethylphenyl)-6-ethylindolizin [German] [ACD/IUPAC Name]
2-(2,5-Dimethylphenyl)-6-ethylindolizine [ACD/IUPAC Name]
2-(2,5-Diméthylphényl)-6-éthylindolizine [French] [ACD/IUPAC Name]
881041-79-8 [RN]
Indolizine, 2-(2,5-dimethylphenyl)-6-ethyl- [ACD/Index Name]
2-(2,5-Dimethyl-phenyl)-6-ethyl-indolizine
MFCD06653519 [MDL number]
QA-4372

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

ZINC04237814 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11202.57
ACD/KOC (pH 5.5): 27548.04
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11202.57
ACD/KOC (pH 7.4): 27548.04
Polar Surface Area: 4 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 245.0±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.07004
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-009  atm-m3/mole
   Group Method:   6.89E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.980E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7928
   Biowin2 (Non-Linear Model)     :   0.7684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0637
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8723
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 12.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2135 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.153E+005
      Log Koc:  5.499 

 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 = 4.288 (BCF = 1.941e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1343  hours   (55.98 days)
    Half-Life from Model Lake : 1.479E+004  hours   (616.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.02            1.21         1000       
   Water     2.7             900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

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