ChemSpider 2D Image | 1-(4-Bromo-2-nitrophenyl)acetone | C9H8BrNO3

1-(4-Bromo-2-nitrophenyl)acetone

  • Molecular FormulaC9H8BrNO3
  • Average mass258.069 Da
  • Monoisotopic mass256.968750 Da
  • ChemSpider ID10555589

More details:

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

1-(4-Brom-2-nitrophenyl)aceton [German] [ACD/IUPAC Name]
1-(4-Bromo-2-nitrophenyl)acetone [ACD/IUPAC Name]
1-(4-Bromo-2-nitrophényl)acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(4-bromo-2-nitrophenyl)- [ACD/Index Name]
[6127-15-7] [RN]
1-(4-bromo-2-nitrophenyl)propan-2-one
4-Bromo-2-nitro-1-phenylpropan-2-one
6127-15-7 [RN]
AN-1581
MFCD16660263 [MDL number]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 330.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.5±23.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.34
    ACD/KOC (pH 5.5): 361.78
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.34
    ACD/KOC (pH 7.4): 361.78
    Polar Surface Area: 63 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 163.9±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0004 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):  119.4
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -6.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2708
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.1228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0107
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  0.0533 Pa (0.0004 mm Hg)
  Log Koa (Koawin est  ): 8.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9761 E-12 cm3/molecule-sec
      Half-Life =    10.958 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.1
      Log Koc:  2.202 

 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 = 0.979 (BCF = 9.528)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+005  hours   (6231 days)
    Half-Life from Model Lake : 1.631E+006  hours   (6.798E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0409          263          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0986          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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