ChemSpider 2D Image | Phenacyl Bromide | C8H7BrO

Phenacyl Bromide

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID6023

More details:



Featured data source



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

2-Brom-1-phenylethanon [German] [ACD/IUPAC Name]
2-Bromo-1-Phenylethan-1-One
2-Bromo-1-phenylethanone [ACD/IUPAC Name]
2-Bromo-1-phényléthanone [French] [ACD/IUPAC Name]
2-Bromoacetophenone
Ethanone, 2-bromo-1-phenyl- [ACD/Index Name]
Phenacyl Bromide [Wiki]
α-Bromoacetophenone
186402-62-0 [RN]
1970-11-1 [RN]
More...

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

115835_ALDRICH [DBID]
77450_FLUKA [DBID]
77452_FLUKA [DBID]
AC-907/25014200 [DBID]
CCRIS 6892 [DBID]
MFCD00000195 [DBID]
NSC 9807 [DBID]
NSC9807 [DBID]
UN2645 [DBID]
ZERO/008106 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-34 Alfa Aesar A15576
      26-36/37/39-45 Alfa Aesar A15576
      6.1 Alfa Aesar A15576
      Danger Alfa Aesar A15576
      Danger Biosynth W-104568
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A15576
      GHS05 Biosynth W-104568
      H314 Biosynth W-104568
      H331-H314 Alfa Aesar A15576
      P280; P305+P351+P338; P310 Biosynth W-104568
      P280-P305+P351+P338-P309-P310 Alfa Aesar A15576
      Toxic/Irritant/Corrosive/Lachrymatory/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 2617-9-X7, 64911
  • Gas Chromatography
    • Retention Index (Kovats):

      1325 (estimated with error: 89) NIST Spectra mainlib_228686, replib_124689, replib_152210, replib_337066
    • Retention Index (Normal Alkane):

      1321 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 70111; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Acids for GC Analysis, Marcel Dekker, Inc., New York - Basel, 2001, 221.) NIST Spectra nist ri
      1304 (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: 70111; 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
      1971 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; CAS no: 70111; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 253.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 78.4±7.2 °C
Index of Refraction: 1.570
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.49
ACD/KOC (pH 5.5): 312.74
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.49
ACD/KOC (pH 7.4): 312.74
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 134.1±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) =  2.02
    Log Kow (Exper. database match) =  2.19
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    MP  (exp database):  50.5 deg C
    BP  (exp database):  135 @ 18 mm Hg deg C
    Subcooled liquid VP: 0.0251 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):  596.5
       log Kow used: 2.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1672.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.454E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (exp database)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.0514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4250
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5703
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 6.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  8.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  6.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9736 E-12 cm3/molecule-sec
      Half-Life =     5.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 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 = 0.146 (BCF = 1.401)
       log Kow used: 2.19 (expkow database)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      251.8  hours   (10.49 days)
    Half-Life from Model Lake :       2865  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.55            130          1000       
   Water     28.4            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 460 hr




                    

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