ChemSpider 2D Image | MFCD00218074 | C9H10N2O5

MFCD00218074

  • Molecular FormulaC9H10N2O5
  • Average mass226.186 Da
  • Monoisotopic mass226.058975 Da
  • ChemSpider ID2075254

More details:

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

4-(5-nitro-2-furoyl)morpholine
4-Morpholinyl(5-nitro-2-furyl)methanon [German] [ACD/IUPAC Name]
4-Morpholinyl(5-nitro-2-furyl)methanone [ACD/IUPAC Name]
4-Morpholinyl(5-nitro-2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl(5-nitro-2-furanyl)- [ACD/Index Name]
MFCD00218074
Morpholin-4-yl(5-nitro-2-furyl)methanone
Morpholin-4-yl-(5-nitro-furan-2-yl)-methanone
Morpholine, 4-(5-nitro-2-furoyl)-
morpholino(5-nitro-2-furyl)methanone
More...

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

BAS 00627348 [DBID]
ZINC04005877 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 409.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.4±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 52.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.39
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.39
    Polar Surface Area: 89 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 160.2±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-006  (Modified Grain method)
    Subcooled liquid VP: 8.53E-005 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):  2616
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4069e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.907E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1976
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0751
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8740
 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):  0.0114 Pa (8.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  0.00397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00944 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0473 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.09
      Log Koc:  1.363 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+009  hours   (1.274E+008 days)
    Half-Life from Model Lake : 3.335E+010  hours   (1.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.08e-006       4.35         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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