ChemSpider 2D Image | 4'-bromo-3'-nitropropiophenone | C9H8BrNO3

4'-bromo-3'-nitropropiophenone

  • Molecular FormulaC9H8BrNO3
  • Average mass258.069 Da
  • Monoisotopic mass256.968750 Da
  • ChemSpider ID2608538

More details:

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

1-(4-Brom-3-nitrophenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Bromo-3-nitrophenyl)-1-propanone [ACD/IUPAC Name]
1-(4-Bromo-3-nitrophényl)-1-propanone [French] [ACD/IUPAC Name]
1-(4-bromo-3-nitrophenyl)propan-1-one
101860-83-7 [RN]
1-Propanone, 1-(4-bromo-3-nitrophenyl)- [ACD/Index Name]
4'-bromo-3'-nitropropiophenone
1-(4-bromanyl-3-nitro-phenyl)propan-1-one
1-Propanone,1-(4-bromo-3-nitrophenyl)-
3'-nitro-4'-bromopropiophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01504255 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 291.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 129.9±23.2 °C
Index of Refraction: 1.581
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.65
ACD/KOC (pH 5.5): 610.11
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.65
ACD/KOC (pH 7.4): 610.11
Polar Surface Area: 63 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 165.5±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) =  2.87

 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):  30.62
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2161
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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  ): 8.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  0.000217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3707 E-12 cm3/molecule-sec
      Half-Life =     7.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.637 Hrs
   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    :  170.2
      Log Koc:  2.231 

 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 = 0.672 (BCF = 4.696)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.758E+004  hours   (732.6 days)
    Half-Life from Model Lake : 1.919E+005  hours   (7997 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.343           187          1000       
   Water     14.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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