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Search term: MF = 'C_{4}H_{7}NO_{2}'
ChemSpider 2D Image | 1,3-Oxazinan-2-one | C4H7NO2

1,3-Oxazinan-2-one

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID556774

More details:

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

1,3-Oxazinan-2-on [German] [ACD/IUPAC Name]
1,3-Oxazinan-2-one [ACD/IUPAC Name]
1,3-Oxazinan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Oxazin-2-one, tetrahydro- [ACD/Index Name]
5259-97-2 [RN]
MFCD11109147 [MDL number]
"1,3-OXAZINAN-2-ONE"|"1,3-OXAZINAN-2-ONE"
[1,3]oxazinan-2-one
[5259-97-2] [RN]
1,3-oxazinan-2~one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 327.9±9.0 °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: 152.1±18.7 °C
    Index of Refraction: 1.436
    Molar Refractivity: 23.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.87
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.87
    Polar Surface Area: 38 Å2
    Polarizability: 9.3±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 90.0±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0772  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.014e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0716e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -5.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7790
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.6760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  9.72 Pa (0.0729 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-007 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2435 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.01
      Log Koc:  1.279 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+004  hours   (482 days)
    Half-Life from Model Lake : 1.263E+005  hours   (5261 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.705           14.1         1000       
   Water     41.6            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 457 hr

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