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Search term: MF = 'C_{9}H_{5}BrO_{2}'
ChemSpider 2D Image | 4-Bromo-2H-chromen-2-one | C9H5BrO2

4-Bromo-2H-chromen-2-one

  • Molecular FormulaC9H5BrO2
  • Average mass225.039 Da
  • Monoisotopic mass223.947281 Da
  • ChemSpider ID1623328

More details:

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

2H-1-Benzopyran-2-one, 4-bromo- [ACD/Index Name]
4-Brom-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Bromo-2H-1-benzopyran-2-one
4-Bromo-2H-chromen-2-one [ACD/IUPAC Name]
4-Bromo-2H-chromén-2-one [French] [ACD/IUPAC Name]
938-40-9 [RN]
4-BROMOCHROMEN-2-ONE
MFCD00463529 [MDL number]

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

CBDivE_005811 [DBID]
ZINC02809977 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 331.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.1±26.5 °C
Index of Refraction: 1.656
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.56
ACD/KOC (pH 5.5): 510.13
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.56
ACD/KOC (pH 7.4): 510.13
Polar Surface Area: 26 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 129.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000309 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):  762.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.72 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.3657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9118
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 6.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  3.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  2.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7985 E-12 cm3/molecule-sec
      Half-Life =     1.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.099 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.6
      Log Koc:  2.383 

 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 = 0.768 (BCF = 5.857)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        638  hours   (26.58 days)
    Half-Life from Model Lake :       7086  hours   (295.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            20.5         1000       
   Water     32.2            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 425 hr

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