ChemSpider 2D Image | 2-(3-Bromo-5-chloro-4-ethoxybenzylidene)-1H-indene-1,3(2H)-dione | C18H12BrClO3

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

  • Molecular FormulaC18H12BrClO3
  • Average mass391.643 Da
  • Monoisotopic mass389.965820 Da
  • ChemSpider ID1019108

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylene]- [ACD/Index Name]
2-(3-Brom-5-chlor-4-ethoxybenzyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Bromo-5-chloro-4-ethoxybenzylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Bromo-5-chloro-4-éthoxybenzylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Bromo-5-chloro-4-ethoxy-benzylidene)-indan-1,3-dione
2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
723749-10-8 [RN]
AC1LNVND
AGN-PC-0K21MT
AKOS000337244
More...

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

AM-879/41780373 [DBID]
ZINC00980672 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 551.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.3±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4531.38
    ACD/KOC (pH 5.5): 14411.94
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4531.38
    ACD/KOC (pH 7.4): 14411.94
    Polar Surface Area: 43 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 247.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.06516
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021701 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 :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4139
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8880  (months      )
   Biowin4 (Primary Survey Model) :   2.9965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2560
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8716
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2701 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.025 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 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 = 2.719 (BCF = 523.7)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+008  hours   (2.367E+007 days)
    Half-Life from Model Lake : 6.196E+009  hours   (2.582E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       6.72e-005       6.78         1000       
   Water     3.93            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement