Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 2-(3-Methoxyphenyl)indolizine | C15H13NO

2-(3-Methoxyphenyl)indolizine

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID10439343

More details:

Date of deprecation: 11:18, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2-(3-Methoxyphenyl)indolizin [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)indolizine [ACD/IUPAC Name]
2-(3-Méthoxyphényl)indolizine [French] [ACD/IUPAC Name]
82682-68-6 [RN]
Indolizine, 2-(3-methoxyphenyl)- [ACD/Index Name]

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

Density: 1.1±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 69.2±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 694.34
ACD/KOC (pH 5.5): 3763.56
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 694.34
ACD/KOC (pH 7.4): 3763.56
Polar Surface Area: 14 Å2
Polarizability: 27.4±0.0 10-24cm3
Surface Tension: 39.8±0.0 dyne/cm
Molar Volume: 205.0±0.0 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) =  4.43
    Log Kow (Exper. database match) =  4.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-006  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  9.635
       log Kow used: 4.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-010  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (exp database)
  Log Kaw used:  -7.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7732
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.2016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 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):  0.00865 Pa (6.49E-005 mm Hg)
  Log Koa (Koawin est  ): 12.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1873 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.679E+004
      Log Koc:  4.428 

 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 = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2977  hours   (124.1 days)
    Half-Life from Model Lake :  3.26E+004  hours   (1359 days)

 Removal In Wastewater Treatment:
    Total removal:              36.85  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0451          1.08         1000       
   Water     16.6            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  5.43            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement