ChemSpider 2D Image | 5-Amino-3-(5-nitro-2-furyl)-1,2-oxazole-4-carboxamide | C8H6N4O5

5-Amino-3-(5-nitro-2-furyl)-1,2-oxazole-4-carboxamide

  • Molecular FormulaC8H6N4O5
  • Average mass238.157 Da
  • Monoisotopic mass238.033813 Da
  • ChemSpider ID426180

More details:

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

4-Isoxazolecarboxamide, 5-amino-3-(5-nitro-2-furanyl)- [ACD/Index Name]
5-Amino-3-(5-nitro-2-furyl)-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-3-(5-nitro-2-furyl)-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-3-(5-nitro-2-furyl)-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
5-Amino-3-(5-nitro(2-furyl))isoxazole-4-carboxamide

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

AIDS108050 [DBID]
AIDS-108050 [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: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.1±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.48
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.48
Polar Surface Area: 154 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 146.4±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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.84E-007 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):  3964
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8747e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.795E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -15.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3055
   Biowin2 (Non-Linear Model)     :   0.1093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1986
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4145
 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):  3.79E-005 Pa (2.84E-007 mm Hg)
  Log Koa (Koawin est  ): 14.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0792 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.741 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8934 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.2
      Log Koc:  2.270 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+014  hours   (1.512E+013 days)
    Half-Life from Model Lake : 3.959E+015  hours   (1.649E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.75e-010       12.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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