ChemSpider 2D Image | 2-(5-Bromo-2,4-dimethoxybenzylidene)-1H-indene-1,3(2H)-dione | C18H13BrO4

2-(5-Bromo-2,4-dimethoxybenzylidene)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC18H13BrO4
  • Average mass373.197 Da
  • Monoisotopic mass371.999725 Da
  • ChemSpider ID1019072

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

1H-Indene-1,3(2H)-dione, 2-[(5-bromo-2,4-dimethoxyphenyl)methylene]- [ACD/Index Name]
2-(5-Brom-2,4-dimethoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(5-Bromo-2,4-dimethoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(5-Bromo-2,4-diméthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(5-Bromo-2,4-dimethoxy-benzylidene)-indan-1,3-dione
2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]indene-1,3-dione
676642-58-3 [RN]
AC1LNVKA
AGN-PC-0K21LW
AKOS000330050
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/41297485 [DBID]
ZINC00980607 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 552.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.1±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 846.07
    ACD/KOC (pH 5.5): 4335.49
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 846.07
    ACD/KOC (pH 7.4): 4335.49
    Polar Surface Area: 53 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 243.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.673
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16483 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 :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7370
   Biowin2 (Non-Linear Model)     :   0.4066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   3.2656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.1617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3969
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 15.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9594 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 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): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.3
      Log Koc:  2.724 

 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 = 1.907 (BCF = 80.72)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.196E+009  hours   (3.832E+008 days)
    Half-Life from Model Lake : 1.003E+011  hours   (4.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       4.03e-006       2.66         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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