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Search term: MF = 'C_{14}H_{11}BrO'
ChemSpider 2D Image | Benzyl 4-Bromophenyl Ketone | C14H11BrO

Benzyl 4-Bromophenyl Ketone

  • Molecular FormulaC14H11BrO
  • Average mass275.141 Da
  • Monoisotopic mass273.999329 Da
  • ChemSpider ID453353

More details:

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

1-(4-bromophenyl)-2-phenylethan-1-one
1-(4-Bromophenyl)-2-phenylethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-phényléthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-phenylethanon [German] [ACD/IUPAC Name]
2001-29-8 [RN]
Benzyl 4-Bromophenyl Ketone
Ethanone, 1-(4-bromophenyl)-2-phenyl- [ACD/Index Name]
[2001-29-8] [RN]
1-(4-bromophenyl)-2-phenyl-ethanone
1-(4-Bromo-phenyl)-2-phenyl-ethanone
More...

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

MFCD00016331 [DBID]
515531_ALDRICH [DBID]
AH-034/01393018 [DBID]
CCRIS 4693 [DBID]
Maybridge4_003239 [DBID]
ZINC00085619 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 383.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 84.6±10.5 °C
Index of Refraction: 1.608
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1018.23
ACD/KOC (pH 5.5): 4950.12
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1018.23
ACD/KOC (pH 7.4): 4950.12
Polar Surface Area: 17 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 197.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  3.843
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.3423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3183
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 9.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6645 E-12 cm3/molecule-sec
      Half-Life =     1.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 1.749 (BCF = 56.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3075  hours   (128.1 days)
    Half-Life from Model Lake : 3.368E+004  hours   (1404 days)

 Removal In Wastewater Treatment:
    Total removal:              43.66  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.682           38.5         1000       
   Water     14.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  6.35            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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