ChemSpider 2D Image | 4-bromobenzophenone | C13H9BrO

4-bromobenzophenone

  • Molecular FormulaC13H9BrO
  • Average mass261.114 Da
  • Monoisotopic mass259.983673 Da
  • ChemSpider ID6763

More details:

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

(4-Bromophenyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Bromophényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(4-Bromphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
202-024-9 [EINECS]
4-bromobenzophenone
90-90-4 [RN]
Methanone, (4-bromophenyl)phenyl- [ACD/Index Name]
(4-bromophenyl)-phenylmethanone
(4-Bromo-phenyl)-phenyl-methanone
4-Bromo Benzophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000103 [DBID]
AIDS017955 [DBID]
AIDS-017955 [DBID]
B58601_ALDRICH [DBID]
BRN 1910182 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_002517 [DBID]
NSC 59863 [DBID]
NSC59863 [DBID]
USAF DO-3 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1922 (estimated with error: 89) NIST Spectra mainlib_234813, replib_12643

    • Retention Index (Normal Alkane):

      1841 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90904; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 346.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 81.3±7.7 °C
Index of Refraction: 1.610
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.00
ACD/KOC (pH 5.5): 4180.06
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.00
ACD/KOC (pH 7.4): 4180.06
Polar Surface Area: 17 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 183.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    MP  (exp database):  82.5 deg C
    BP  (exp database):  350 deg C
    Subcooled liquid VP: 0.000132 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):  7.315
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.2629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2938
   Biowin6 (MITI Non-Linear Model):   0.1686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1965
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8964 E-12 cm3/molecule-sec
      Half-Life =     3.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1745
      Log Koc:  3.242 

 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 = 1.569 (BCF = 37.03)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1224  hours   (51 days)
    Half-Life from Model Lake : 1.349E+004  hours   (562 days)

 Removal In Wastewater Treatment:
    Total removal:              31.95  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            88.6         1000       
   Water     15.5            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  4.02            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


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