ChemSpider 2D Image | 5-Bromindan-1-on | C9H7BrO

5-Bromindan-1-on

  • Molecular FormulaC9H7BrO
  • Average mass211.055 Da
  • Monoisotopic mass209.968018 Da
  • ChemSpider ID454180

More details:

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

1H-Inden-1-one, 5-bromo-2,3-dihydro- [ACD/Index Name]
1-Indanone, 5-bromo-
34598-49-7 [RN]
5-Brom-1-indanon [German] [ACD/IUPAC Name]
5-Brom-2,3-dihydro-1H-inden-1-on
5-Bromindan-1-on
5-Bromo-1-indanone [ACD/IUPAC Name]
5-Bromo-1-indanone [French] [ACD/IUPAC Name]
5-bromo-2,3-dihydro-1H-inden-1-one
5-Bromoindan-1-one
More...

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

MFCD00082718 [DBID]
433098_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00156323 [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: 303.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 120.2±12.2 °C
Index of Refraction: 1.623
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.70
ACD/KOC (pH 5.5): 841.88
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.70
ACD/KOC (pH 7.4): 841.88
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 131.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00282  (Modified Grain method)
    Subcooled liquid VP: 0.00829 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):  421.5
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6077
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  1.11 Pa (0.00829 mm Hg)
  Log Koa (Koawin est  ): 6.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  4.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1017 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.48
      Log Koc:  1.961 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      297.9  hours   (12.41 days)
    Half-Life from Model Lake :       3371  hours   (140.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           2.11         1000       
   Water     26.1            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 864 hr

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