ChemSpider 2D Image | 2-Phenyl-3-indolizinecarbaldehyde | C15H11NO

2-Phenyl-3-indolizinecarbaldehyde

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID714777

More details:






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

2-Phenyl-3-indolizincarbaldehyd [German] [ACD/IUPAC Name]
2-Phenyl-3-indolizinecarbaldehyde [ACD/IUPAC Name]
2-Phényl-3-indolizinecarbaldéhyde [French] [ACD/IUPAC Name]
2-phenylindolizine-3-carbaldehyde
2-Phenyl-indolizine-3-carbaldehyde
3-Indolizinecarboxaldehyde, 2-phenyl- [ACD/Index Name]
3672-41-1 [RN]
36949-55-0 [RN]
3-Indolizinecarboxaldehyde,2-phenyl-
AC1LGAOU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34283053 [DBID]
ZINC00332790 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 772.78
ACD/KOC (pH 5.5): 4063.22
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.78
ACD/KOC (pH 7.4): 4063.22
Polar Surface Area: 21 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 196.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  11.51
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0549
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7545  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5475
   Biowin6 (MITI Non-Linear Model):   0.5208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2225
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 13.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  6.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3819 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7743
      Log Koc:  3.889 

 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 = 2.428 (BCF = 267.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.294E+007  hours   (3.456E+006 days)
    Half-Life from Model Lake : 9.048E+008  hours   (3.77E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000186        2.84         1000       
   Water     15.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  2.26            3.24e+003    0          
     Persistence Time: 799 hr




                    

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