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Search term: MF = 'C_{15}H_{21}BrO_{2}'
ChemSpider 2D Image | 2-Bromo-1-(2-hydroxy-5-methylphenyl)-1-octanone | C15H21BrO2

2-Bromo-1-(2-hydroxy-5-methylphenyl)-1-octanone

  • Molecular FormulaC15H21BrO2
  • Average mass313.230 Da
  • Monoisotopic mass312.072479 Da
  • ChemSpider ID2843027

More details:

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

1-Octanone, 2-bromo-1-(2-hydroxy-5-methylphenyl)- [ACD/Index Name]
2-Brom-1-(2-hydroxy-5-methylphenyl)-1-octanon [German] [ACD/IUPAC Name]
2-Bromo-1-(2-hydroxy-5-methylphenyl)-1-octanone [ACD/IUPAC Name]
2-Bromo-1-(2-hydroxy-5-méthylphényl)-1-octanone [French] [ACD/IUPAC Name]
2-bromo-1-(2-hydroxy-5-methylphenyl)octan-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 376.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 181.4±23.7 °C
Index of Refraction: 1.545
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 11933.03
ACD/KOC (pH 5.5): 28787.20
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 8942.18
ACD/KOC (pH 7.4): 21572.07
Polar Surface Area: 37 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 248.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.22E-006 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):  0.4948
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.715E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -4.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3219
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2073
 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):  0.000829 Pa (6.22E-006 mm Hg)
  Log Koa (Koawin est  ): 10.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1363 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8434
      Log Koc:  3.926 

 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 = 2.875 (BCF = 750.6)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1160  hours   (48.32 days)
    Half-Life from Model Lake :  1.28E+004  hours   (533.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.275           5.45         1000       
   Water     9.83            360          1000       
   Soil      42.8            720          1000       
   Sediment  47.1            3.24e+003    0          
     Persistence Time: 843 hr

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