ChemSpider 2D Image | 2-[4-(Allyloxy)benzylidene]-1H-indene-1,3(2H)-dione | C19H14O3

2-[4-(Allyloxy)benzylidene]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC19H14O3
  • Average mass290.313 Da
  • Monoisotopic mass290.094299 Da
  • ChemSpider ID1398611

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[4-(2-propen-1-yloxy)phenyl]methylene]- [ACD/Index Name]
2-[4-(Allyloxy)benzyliden]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(Allyloxy)benzylidene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-(Allyloxy)benzylidène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[4-(allyloxy)phenyl]methylene}-1H-indene-1,3(2H)-dione
2-(4-Allyloxy-benzylidene)-indan-1,3-dione
2-[(4-prop-2-enoxyphenyl)methylidene]indene-1,3-dione
2-[4-(prop-2-en-1-yloxy)benzylidene]-1H-indene-1,3(2H)-dione
278782-29-9 [RN]
AC1LWJHJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/41296915 [DBID]
ZINC02122424 [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: 504.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 225.1±30.2 °C
    Index of Refraction: 1.656
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 545.56
    ACD/KOC (pH 5.5): 3166.89
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 545.56
    ACD/KOC (pH 7.4): 3166.89
    Polar Surface Area: 43 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 231.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  2.686
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.5569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.2040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8012
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6090 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 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): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1499
      Log Koc:  3.176 

 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 = 1.811 (BCF = 64.66)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+008  hours   (6.068E+006 days)
    Half-Life from Model Lake : 1.589E+009  hours   (6.62E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       9.24e-005       2.72         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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