ChemSpider 2D Image | 1-(2-Amino-5-bromophenyl)ethanone | C8H8BrNO

1-(2-Amino-5-bromophenyl)ethanone

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID9249895

More details:






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

1-(2-Amino-5-bromophenyl)ethanone [ACD/IUPAC Name]
1-(2-Amino-5-bromophényl)éthanone [French] [ACD/IUPAC Name]
1-(2-Amino-5-bromphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(2-amino-5-bromophenyl)- [ACD/Index Name]
1-(2-amino-5-bromophenyl)ethan-1-one
1-(2-Amino-5-bromo-phenyl)ethanone
1-(2-Amino-5-bromo-phenyl)-ethanone
29124-56-9 [RN]
2'-Amino-5'-bromoacetophenone
BR-28616
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 302.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.6±23.7 °C
Index of Refraction: 1.608
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.12
ACD/KOC (pH 5.5): 581.56
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.12
ACD/KOC (pH 7.4): 581.63
Polar Surface Area: 43 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 139.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000519  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  293.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   1.86E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.979E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3084
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1995
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 9.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.0913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2275 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.67
      Log Koc:  1.315 

 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 = 0.354 (BCF = 2.258)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.605E+005  hours   (1.919E+004 days)
    Half-Life from Model Lake : 5.024E+006  hours   (2.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.015           9.09         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form