ChemSpider 2D Image | 5-Nitro-N-(tetrahydro-2-furanylmethyl)-2-furamide | C10H12N2O5

5-Nitro-N-(tetrahydro-2-furanylmethyl)-2-furamide

  • Molecular FormulaC10H12N2O5
  • Average mass240.213 Da
  • Monoisotopic mass240.074615 Da
  • ChemSpider ID2119254

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

2-Furancarboxamide, 5-nitro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
5-Nitro-N-(tetrahydro-2-furanylmethyl)-2-furamid [German] [ACD/IUPAC Name]
5-Nitro-N-(tetrahydro-2-furanylmethyl)-2-furamide [ACD/IUPAC Name]
5-Nitro-N-(tétrahydro-2-furanylméthyl)-2-furamide [French] [ACD/IUPAC Name]
5-Nitro-N-(tetrahydrofuran-2-ylmethyl)-2-furamide
326867-95-2 [RN]
5-Nitro-furan-2-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
5-nitro-N-(oxolan-2-ylmethyl)furan-2-carboxamide
5-nitro-N-(tetrahydrofuran-2-ylmethyl)furan-2-carboxamide
5-NITRO-N-[(OXOLAN-2-YL)METHYL]FURAN-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11634449 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±24.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.29
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 51.01
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 51.01
    Polar Surface Area: 97 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 180.2±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-007  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  2947
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -11.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1909
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6886
 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):  0.00076 Pa (5.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8571 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.54
      Log Koc:  1.745 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+010  hours   (1.299E+009 days)
    Half-Life from Model Lake : 3.402E+011  hours   (1.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.63e-007       7.81         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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