ChemSpider 2D Image | 3-Amino-2(5H)-furanone | C4H5NO2

3-Amino-2(5H)-furanone

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID13442931

More details:






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

2(5H)-Furanone, 3-amino- [ACD/Index Name]
3-Amino-2(5H)-furanon [German] [ACD/IUPAC Name]
3-Amino-2(5H)-furanone [ACD/IUPAC Name]
3-Amino-2(5H)-furanone [French] [ACD/IUPAC Name]
[33693-56-0] [RN]
33693-56-0 [RN]
3-Amino-2,5-dihydrofuran-2-one
3-Amino-5H-furan-2-one
3-Aminofuran-2(5H)-one
4-amino-2H-furan-5-one
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 327.4±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 177.5±22.4 °C
    Index of Refraction: 1.534
    Molar Refractivity: 23.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.96
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.57
    ACD/LogD (pH 7.4): -0.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.88
    Polar Surface Area: 52 Å2
    Polarizability: 9.3±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 75.1±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) =  -1.94
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  230.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  21.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0778  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1e+006
           log Kow used: -1.94 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.06E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.014E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.94  (KowWin est)
      Log Kaw used:  -5.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.135
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0284
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1448  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9770  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8203
       Biowin6 (MITI Non-Linear Model):   0.8901
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9917
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  9.79 Pa (0.0734 mm Hg)
      Log Koa (Koawin est  ): 3.135
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.07E-007 
           Octanol/air (Koa) model:  3.35E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.11E-005 
           Mackay model           :  2.45E-005 
           Octanol/air (Koa) model:  2.68E-008 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.2054 E-12 cm3/molecule-sec
          Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.192 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 1.78E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.862
          Log Koc:  0.948 
    
     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: -1.94 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2830  hours   (117.9 days)
        Half-Life from Model Lake : 3.096E+004  hours   (1290 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.628           5.05         1000       
       Water     47.1            360          1000       
       Soil      52.1            720          1000       
       Sediment  0.0862          3.24e+003    0          
         Persistence Time: 357 hr
    
    
    
    
                        

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