ChemSpider 2D Image | HSL | C4H7NO2

HSL

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID66194

More details:






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

2(3H)-Furanone, 3-aminodihydro- [ACD/Index Name]
228-614-6 [EINECS]
3-Aminodihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Aminodihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Aminodihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-Aminodihydrofuran-2(3H)-one
ANTIOXIDANT HSL
HSL
1192-20-7 [RN]
2 (3H)-Furanone, 3-aminodihydro-, hydrobromide
More...

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

AR-527/43171946 [DBID]
C02926 [DBID]
CHEBI:17289 [DBID]
MFCD00012587 [DBID]
MFCD00012723 [DBID]
NSC206245 [DBID]
NSC41120 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 120.1±22.9 °C
Index of Refraction: 1.478
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.78
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 83.8±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (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: -1.85 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0274
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8403
   Biowin6 (MITI Non-Linear Model):   0.8921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9846
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 3.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  4.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  3.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4836 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2791  hours   (116.3 days)
    Half-Life from Model Lake : 3.053E+004  hours   (1272 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       1               9.34         1000       
   Water     46.4            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 369 hr




                    

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