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]
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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