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Search term: MF = 'C_{21}H_{15}NO_{2}'
ChemSpider 2D Image | (5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-5H-indeno[1,2-b]pyridine | C21H15NO2

(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-5H-indeno[1,2-b]pyridine

  • Molecular FormulaC21H15NO2
  • Average mass313.349 Da
  • Monoisotopic mass313.110291 Da
  • ChemSpider ID1366077

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-7-methyl-5H-indeno[1,2-b]pyridin [German] [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-5H-indeno[1,2-b]pyridine [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-7-méthyl-5H-indéno[1,2-b]pyridine [French] [ACD/IUPAC Name]
5H-Indeno[1,2-b]pyridine, 5-(1,3-benzodioxol-5-ylmethylene)-7-methyl-, (5Z)- [ACD/Index Name]
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5H-indeno[1,2-b]pyridine
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-7-methylindeno[1,2-b]pyridine
293762-77-3 [RN]
5-[(7-methylindeno[3,2-b]pyridin-5-ylidene)methyl]-2H-benzo[d]1,3-dioxolane
5-Benzo[1,3]dioxol-5-ylmethylene-7-methyl-5H-indeno[1,2-b]pyridine

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

A0920/0043029 [DBID]
AE-848/01030016 [DBID]
ZINC00028943 [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: 481.6±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 171.7±10.4 °C
    Index of Refraction: 1.720
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 4933.96
    ACD/KOC (pH 5.5): 14853.69
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5489.56
    ACD/KOC (pH 7.4): 16526.31
    Polar Surface Area: 31 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 236.8±3.0 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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.05134
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -9.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.8802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1014  (months      )
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2782
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4090
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2200 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.052E+005
      Log Koc:  5.608 

 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 = 3.078 (BCF = 1197)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+008  hours   (1.333E+007 days)
    Half-Life from Model Lake :  3.49E+009  hours   (1.454E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       6.54e-005       0.0875       1000       
   Water     6.59            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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