ChemSpider 2D Image | [(1E)-1-(4-Chlorobenzylidene)-5-methoxy-2-methyl-1H-inden-3-yl]acetic acid | C20H17ClO3

[(1E)-1-(4-Chlorobenzylidene)-5-methoxy-2-methyl-1H-inden-3-yl]acetic acid

  • Molecular FormulaC20H17ClO3
  • Average mass340.800 Da
  • Monoisotopic mass340.086609 Da
  • ChemSpider ID5006969
  • Double-bond stereo - Double-bond stereo


More details:






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

[(1E)-1-(4-Chlorbenzyliden)-5-methoxy-2-methyl-1H-inden-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(1E)-1-(4-Chlorobenzylidene)-5-methoxy-2-methyl-1H-inden-3-yl]acetic acid [ACD/IUPAC Name]
1H-Indene-3-acetic acid, 1-((4-chlorophenyl)methylene)-5-methoxy-2-methyl-
1H-Indene-3-acetic acid, 1-[(4-chlorophenyl)methylene]-5-methoxy-2-methyl-, (1E)- [ACD/Index Name]
Acide [(1E)-1-(4-chlorobenzylidène)-5-méthoxy-2-méthyl-1H-indén-3-yl]acétique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 530.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.5±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 251.92
ACD/KOC (pH 5.5): 803.40
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 13.22
Polar Surface Area: 47 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 263.7±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-007 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):  0.06399
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096358 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6075
   Biowin2 (Non-Linear Model)     :   0.2779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0761
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.4829 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 59136.480469 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.028 Min
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.181E+004
      Log Koc:  4.339 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+007  hours   (1.773E+006 days)
    Half-Life from Model Lake : 4.642E+008  hours   (1.934E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       8.04e-006       0.000465     1000       
   Water     2.92            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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