ChemSpider 2D Image | 2-{3-Allyl-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-1H-indene-1,3(2H)-dione | C28H23NO6

2-{3-Allyl-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC28H23NO6
  • Average mass469.485 Da
  • Monoisotopic mass469.152527 Da
  • ChemSpider ID1701825

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-(2-propen-1-yl)phenyl]methylene]- [ACD/Index Name]
2-{3-Allyl-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzyliden}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-Allyl-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{3-Allyl-5-éthoxy-4-[(4-nitrobenzyl)oxy]benzylidène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]indene-1,3-dione
2-[3-Allyl-5-ethoxy-4-(4-nitro-benzyloxy)-benzylidene]-indan-1,3-dione
2-{3-ethoxy-4-[(4-nitrobenzyl)oxy]-5-(prop-2-en-1-yl)benzylidene}-1H-indene-1,3(2H)-dione
432010-59-8 [RN]

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

ZINC02975600 [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: 675.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 258.8±33.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 132.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10401.68
    ACD/KOC (pH 5.5): 26123.55
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10401.68
    ACD/KOC (pH 7.4): 26123.55
    Polar Surface Area: 98 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 360.8±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.001337
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3637e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5511
   Biowin2 (Non-Linear Model)     :   0.1193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7560  (months      )
   Biowin4 (Primary Survey Model) :   3.1033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 20.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  9.59E+007 
   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 =  94.5598 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  1.614E+005
      Log Koc:  5.208 

 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 = 3.449 (BCF = 2813)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.712E+012  hours   (2.797E+011 days)
    Half-Life from Model Lake : 7.322E+013  hours   (3.051E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       3.79e-005       2.05         1000       
   Water     1.61            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.82e+003 hr

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