ChemSpider 2D Image | 6-(4-Bromo-2,5-dimethoxyphenyl)-5-nitro-2-piperidinone | C13H15BrN2O5

6-(4-Bromo-2,5-dimethoxyphenyl)-5-nitro-2-piperidinone

  • Molecular FormulaC13H15BrN2O5
  • Average mass359.173 Da
  • Monoisotopic mass358.016418 Da
  • ChemSpider ID2180168

More details:

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

2-Piperidinone, 6-(4-bromo-2,5-dimethoxyphenyl)-5-nitro- [ACD/Index Name]
6-(4-Brom-2,5-dimethoxyphenyl)-5-nitro-2-piperidinon [German] [ACD/IUPAC Name]
6-(4-Bromo-2,5-dimethoxyphenyl)-5-nitro-2-piperidinone [ACD/IUPAC Name]
6-(4-Bromo-2,5-diméthoxyphényl)-5-nitro-2-pipéridinone [French] [ACD/IUPAC Name]
430460-15-4 [RN]
6-(4-bromo-2,5-dimethoxyphenyl)-5-nitropiperidin-2-one
6-(4-Bromo-2,5-dimethoxy-phenyl)-5-nitro-piperidin-2-one
6629-44-3 [RN]

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

A2618/0111346 [DBID]
EU-0009596 [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: 541.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 5.92
    ACD/KOC (pH 5.5): 103.40
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.30
    Polar Surface Area: 93 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 228.6±5.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-010  (Modified Grain method)
    Subcooled liquid VP: 6.87E-008 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):  51.23
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -13.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0990  (months      )
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.1273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1067
 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):  9.16E-006 Pa (6.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3653 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1183
      Log Koc:  3.073 

 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 = 0.776 (BCF = 5.969)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.021E+011  hours   (3.759E+010 days)
    Half-Life from Model Lake : 9.841E+012  hours   (4.101E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.7e-007        14           1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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