Found 1 result

Search term: GLPMKCUBIBWPCU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 7-Chloro-1-(4-ethoxyphenyl)-6-methyl-2-(3-pyridinylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C26H21ClN2O4

7-Chloro-1-(4-ethoxyphenyl)-6-methyl-2-(3-pyridinylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID4080024

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 7-chloro-1-(4-ethoxyphenyl)-1,2-dihydro-6-methyl-2-(3-pyridinylmethyl)- [ACD/Index Name]
7-Chlor-1-(4-ethoxyphenyl)-6-methyl-2-(3-pyridinylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
7-Chloro-1-(4-ethoxyphenyl)-6-methyl-2-(3-pyridinylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
7-Chloro-1-(4-éthoxyphényl)-6-méthyl-2-(3-pyridinylméthyl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(3-pyridylmethyl)chromeno[2,3-c]3-pyrroline-3,9-dione
7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
7-Chloro-1-(4-ethoxy-phenyl)-6-methyl-2-pyridin-3-ylmethyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
879940-79-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 702.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 378.6±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 123.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1831.27
    ACD/KOC (pH 5.5): 7123.28
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2225.30
    ACD/KOC (pH 7.4): 8656.01
    Polar Surface Area: 69 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 326.8±5.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-011 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):  0.9764
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.235 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -16.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2637
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1875
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5944
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 21.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.82E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7659 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.577895 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.887 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.937E+004
      Log Koc:  4.468 

 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 = 3.280 (BCF = 1907)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+015  hours   (1.075E+014 days)
    Half-Life from Model Lake : 2.816E+016  hours   (1.173E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       3.81e-008       0.937        1000       
   Water     2.6             4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  18.3            3.89e+004    0          
     Persistence Time: 9.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement