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ChemSpider 2D Image | 2,4′-dibromoacetophenone | C8H6Br2O

2,4′-dibromoacetophenone

  • Molecular FormulaC8H6Br2O
  • Average mass277.941 Da
  • Monoisotopic mass275.878540 Da
  • ChemSpider ID7174

More details:






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

p-Bromophenacyl bromide
2,4′-dibromoacetophenone
2,4'-Dibromoacetophenone
2,4'-Dibromo-acetophenone
2-Brom-1-(4-bromphenyl)ethanon [German] [ACD/IUPAC Name]
2-bromo-1-(4-bromophenyl)ethan-1-one
2-Bromo-1-(4-bromophenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(4-bromophényl)éthanone [French] [ACD/IUPAC Name]
99-73-0 [RN]
Ethanone, 2-bromo-1- (4-bromophenyl)-
More...

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

17970_FLUKA [DBID]
AI3-52310 [DBID]
AIDS026799 [DBID]
AIDS-026799 [DBID]
BRN 0607604 [DBID]
CCRIS 3623 [DBID]
D38308_ALDRICH [DBID]
MFCD00000200 [DBID]
NSC 6224 [DBID]
NSC6224 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 310.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 114.1±8.9 °C
Index of Refraction: 1.604
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.81
ACD/KOC (pH 5.5): 835.59
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.81
ACD/KOC (pH 7.4): 835.59
Polar Surface Area: 17 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 150.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000381  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 0.00267 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):  54.18
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-007  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -4.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4475
 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):  0.356 Pa (0.00267 mm Hg)
  Log Koa (Koawin est  ): 7.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-006 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000304 
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.000866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3151 E-12 cm3/molecule-sec
      Half-Life =     8.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.698 (BCF = 4.994)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        709  hours   (29.54 days)
    Half-Life from Model Lake :       7874  hours   (328.1 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.87  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       1.91            195          1000       
   Water     18.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.351           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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