ChemSpider 2D Image | 2-(3-Chloro-5-ethoxy-4-methoxybenzylidene)-1H-indene-1,3(2H)-dione | C19H15ClO4

2-(3-Chloro-5-ethoxy-4-methoxybenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC19H15ClO4
  • Average mass342.773 Da
  • Monoisotopic mass342.065887 Da
  • ChemSpider ID790845

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylene]- [ACD/Index Name]
2-(3-Chlor-5-ethoxy-4-methoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Chloro-5-ethoxy-4-methoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Chloro-5-éthoxy-4-méthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Chloro-5-ethoxy-4-methoxy-benzylidene)-indan-1,3-dione
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]indene-1,3-dione
445285-77-8 [RN]
VZRDGPVYEYNRPO-UHFFFAOYSA-N

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

AK-968/15253026 [DBID]
ZINC00484286 [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: 534.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 209.4±29.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 843.94
    ACD/KOC (pH 5.5): 4327.67
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 843.94
    ACD/KOC (pH 7.4): 4327.67
    Polar Surface Area: 53 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 255.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  1.755
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052654 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 :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.324E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.4295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0739  (months      )
   Biowin4 (Primary Survey Model) :   3.2976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4302
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7732
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6996 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  976.2
      Log Koc:  2.990 

 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 = 1.698 (BCF = 49.91)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+009  hours   (1.491E+008 days)
    Half-Life from Model Lake : 3.903E+010  hours   (1.626E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.01e-005       5.1          1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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