ChemSpider 2D Image | 8-bromochroman-3-one | C9H7BrO2

8-bromochroman-3-one

  • Molecular FormulaC9H7BrO2
  • Average mass227.055 Da
  • Monoisotopic mass225.962936 Da
  • ChemSpider ID14326076

More details:

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

133118-80-6 [RN]
2H-1-Benzopyran-3(4H)-one, 8-bromo- [ACD/Index Name]
8-Brom-2H-chromen-3(4H)-on [German] [ACD/IUPAC Name]
8-Bromo-2H-1-benzopyran-3(4H)-one
8-Bromo-2H-chromen-3(4H)-one [ACD/IUPAC Name]
8-Bromo-2H-chromén-3(4H)-one [French] [ACD/IUPAC Name]
8-bromochroman-3-one
[133118-80-6] [RN]
8-bromo-3,4-dihydro-2H-1-benzopyran-3-one
8-Bromo-3-chromanone
More...

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

CCRIS 4693 [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: 341.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.3±27.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 47.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.59
    ACD/KOC (pH 5.5): 364.27
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.59
    ACD/KOC (pH 7.4): 364.27
    Polar Surface Area: 26 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 140.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000535  (Modified Grain method)
    Subcooled liquid VP: 0.00188 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):  316.7
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.047E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5051
   Biowin6 (MITI Non-Linear Model):   0.5253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  0.251 Pa (0.00188 mm Hg)
  Log Koa (Koawin est  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000432 
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.000473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4825 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.27
      Log Koc:  1.801 

 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 = 1.102 (BCF = 12.65)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3976  hours   (165.6 days)
    Half-Life from Model Lake :  4.35E+004  hours   (1812 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.596           20.6         1000       
   Water     23              900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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