ChemSpider 2D Image | (2E)-2-(4-Methoxybenzylidene)-1-indanone | C17H14O2

(2E)-2-(4-Methoxybenzylidene)-1-indanone

  • Molecular FormulaC17H14O2
  • Average mass250.292 Da
  • Monoisotopic mass250.099380 Da
  • ChemSpider ID4534680

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Methoxybenzyliden)-1-indanon [German] [ACD/IUPAC Name]
(2E)-2-(4-Methoxybenzylidene)-1-indanone [ACD/IUPAC Name]
(2E)-2-(4-Méthoxybenzylidène)-1-indanone [French] [ACD/IUPAC Name]
(2E)-2-(4-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one
1H-Inden-1-one, 2,3-dihydro-2-[(4-methoxyphenyl)methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(4-METHOXYPHENYL)METHYLIDENE]-3H-INDEN-1-ONE
(E)-2-(4-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one
17434-24-1 [RN]
1H-INDEN-1-ONE, 2,3-DIHYDRO-2-[(4-METHOXYPHENYL)METHYLENE]-, (E)-
2-((4-METHOXYPHENYL)METHYLENE)INDAN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS046438 [DBID]
AIDS-046438 [DBID]
NSC636713 [DBID]
ZINC00104806 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 206.9±22.3 °C
Index of Refraction: 1.655
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 645.95
ACD/KOC (pH 5.5): 3573.88
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 645.95
ACD/KOC (pH 7.4): 3573.88
Polar Surface Area: 26 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 206.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-005 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):  3.087
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51758 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 :   7.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.8614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2971
   Biowin6 (MITI Non-Linear Model):   0.1598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4161
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4762 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 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): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4618
      Log Koc:  3.664 

 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 = 1.961 (BCF = 91.37)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+005  hours   (4904 days)
    Half-Life from Model Lake : 1.284E+006  hours   (5.351E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0274          1.4          1000       
   Water     12.4            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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