ChemSpider 2D Image | (4-bromo-3-nitrophenyl)(morpholino)methanone | C11H11BrN2O4

(4-bromo-3-nitrophenyl)(morpholino)methanone

  • Molecular FormulaC11H11BrN2O4
  • Average mass315.120 Da
  • Monoisotopic mass313.990204 Da
  • ChemSpider ID737290

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

(4-Brom-3-nitrophenyl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(4-Bromo-3-nitrophenyl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(4-Bromo-3-nitrophényl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(4-bromo-3-nitrophenyl)(morpholino)methanone
(4-Bromo-3-nitro-phenyl)-morpholin-4-yl-methanone
4-[(4-bromo-3-nitrophenyl)carbonyl]morpholine
Methanone, (4-bromo-3-nitrophenyl)-4-morpholinyl- [ACD/Index Name]
MFCD00761539 [MDL number]
(4-bromo-3-nitrophenyl)(morpholin-4-yl)methanone
(4-bromo-3-nitrophenyl)-morpholin-4-ylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00442261 [DBID]
ZINC00374991 [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: 445.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.17
    ACD/KOC (pH 5.5): 208.16
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.17
    ACD/KOC (pH 7.4): 208.16
    Polar Surface Area: 75 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 193.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
    Subcooled liquid VP: 5.07E-006 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):  517.9
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3044.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0449
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.3269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9695
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  0.586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9612 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.42
      Log Koc:  1.848 

 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 = 0.108 (BCF = 1.282)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.038E+009  hours   (3.766E+008 days)
    Half-Life from Model Lake : 9.859E+010  hours   (4.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.45e-006       4.59         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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