ChemSpider 2D Image | (2E)-2-(4-Bromobenzylidene)-1-indanone | C16H11BrO

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

  • Molecular FormulaC16H11BrO
  • Average mass299.162 Da
  • Monoisotopic mass297.999329 Da
  • ChemSpider ID4513296

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Brombenzyliden)-1-indanon [German] [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidene)-1-indanone [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidène)-1-indanone [French] [ACD/IUPAC Name]
(2E)-2-(4-bromobenzylidene)-2,3-dihydro-1H-inden-1-one
1H-Inden-1-one, 2-[(4-bromophenyl)methylene]-2,3-dihydro-, (2E)- [ACD/Index Name]
1H-INDEN-1-ONE,2-[(4-BROMOPHENYL)METHYLENE]-2,3-DIHYDRO-
2-[1-(4-Bromo-phenyl)-meth-(E)-ylidene]-indan-1-one
5706-19-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL282370/

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

NSC225079 [DBID]
ZINC05128846 [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: 442.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 105.7±16.0 °C
Index of Refraction: 1.700
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2986.54
ACD/KOC (pH 5.5): 10693.51
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2986.54
ACD/KOC (pH 7.4): 10693.51
Polar Surface Area: 17 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 199.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.3313
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22315 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 :   5.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -5.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1229
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5146
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5835 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.508 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): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.021 

 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 = 2.584 (BCF = 383.5)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+004  hours   (796.2 days)
    Half-Life from Model Lake : 2.086E+005  hours   (8692 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0369          1.57         1000       
   Water     8.17            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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