ChemSpider 2D Image | (2E)-2-(1,3-Benzodioxol-5-ylmethylene)-1-indanone | C17H12O3

(2E)-2-(1,3-Benzodioxol-5-ylmethylene)-1-indanone

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID4949635

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1,3-Benzodioxol-5-ylmethylen)-1-indanon [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzodioxol-5-ylmethylene)-1-indanone [ACD/IUPAC Name]
(2E)-2-(1,3-Benzodioxol-5-ylméthylène)-1-indanone [French] [ACD/IUPAC Name]
1H-Inden-1-one, 2-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-, (2E)- [ACD/Index Name]
1H-Inden-1-one, 2,3-dihydro-2-(1,3-benzodioxol-5-ylmethylene)-
2,3-Dihydro-2-(1,3-benzodioxol-5-ylmethylene)-1H-inden-1-one
54752-43-1 [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: 455.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 221.1±15.1 °C
Index of Refraction: 1.705
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.43
ACD/KOC (pH 5.5): 2288.01
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.43
ACD/KOC (pH 7.4): 2288.01
Polar Surface Area: 36 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 194.0±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-007  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  2.677
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094696 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 :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9470
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4618
   Biowin6 (MITI Non-Linear Model):   0.3444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1831
 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):  0.000932 Pa (6.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1053 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2021
      Log Koc:  3.305 

 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 = 1.946 (BCF = 88.34)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.141E+006  hours   (2.559E+005 days)
    Half-Life from Model Lake : 6.699E+007  hours   (2.791E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00118         1.41         1000       
   Water     10              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  8.06            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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