ChemSpider 2D Image | 3-aminocyclopent-2-enone | C5H7NO

3-aminocyclopent-2-enone

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID11552431

More details:

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

28566-12-3 [RN]
2-Cyclopenten-1-one, 3-amino- [ACD/Index Name]
3-Amino-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-Amino-2-cyclopenten-1-one [ACD/IUPAC Name]
3-Amino-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3-aminocyclopent-2-enone
[28566-12-3] [RN]
3-aminocyclopent-2-en-1-one
3-Amino-cyclopent-2-enone
MFCD11982990 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 199.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 74.2±24.6 °C
    Index of Refraction: 1.539
    Molar Refractivity: 26.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.72
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.58
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.35
    Polar Surface Area: 43 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 84.1±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.625  (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: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3482e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -6.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8620
   Biowin2 (Non-Linear Model)     :   0.9078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.6841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3079
 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):  75.9 Pa (0.569 mm Hg)
  Log Koa (Koawin est  ): 6.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-008 
       Octanol/air (Koa) model:  3.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  2.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8087 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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): 2.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.995
      Log Koc:  1.000 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+005  hours   (6196 days)
    Half-Life from Model Lake : 1.622E+006  hours   (6.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0752          3.15         1000       
   Water     40.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 519 hr

    Click to predict properties on the Chemicalize site


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