ChemSpider 2D Image | 2-Methyl-3-(3-nitrobenzoyl)-1-indolizinecarbaldehyde | C17H12N2O4

2-Methyl-3-(3-nitrobenzoyl)-1-indolizinecarbaldehyde

  • Molecular FormulaC17H12N2O4
  • Average mass308.288 Da
  • Monoisotopic mass308.079712 Da
  • ChemSpider ID1554773

More details:

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

1-Indolizinecarboxaldehyde, 2-methyl-3-(3-nitrobenzoyl)- [ACD/Index Name]
2-Methyl-3-(3-nitrobenzoyl)-1-indolizincarbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-3-(3-nitrobenzoyl)-1-indolizinecarbaldehyde [ACD/IUPAC Name]
2-Méthyl-3-(3-nitrobenzoyl)-1-indolizinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Methyl-3-(3-nitro-benzoyl)-indolizine-1-carbaldehyde
2-methyl-3-(3-nitrobenzoyl)indolizine-1-carbaldehyde
327085-91-6 [RN]
MFCD02707611 [MDL number]

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

ZINC02584090 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.52
ACD/KOC (pH 5.5): 1977.29
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.52
ACD/KOC (pH 7.4): 1977.29
Polar Surface Area: 84 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 230.6±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  2.459
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6419
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7825
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 17.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  1.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0290 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2598
      Log Koc:  3.415 

 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 = 1.399 (BCF = 25.08)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.804E+012  hours   (2.002E+011 days)
    Half-Life from Model Lake : 5.241E+013  hours   (2.184E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.18e-008       2.95         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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