ChemSpider 2D Image | 1,2-Oxazinane | C4H9NO


  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID125354

More details:

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

1,2-Oxazinan [German] [ACD/IUPAC Name]
1,2-Oxazinane [ACD/IUPAC Name]
1,2-Oxazinane [French] [ACD/IUPAC Name]
2H-1,2-Oxazine, tetrahydro- [ACD/Index Name]
1,2-oxazinane hydrochloride

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

MFCD06751697 [DBID]
ZINC04992731 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 91.3±23.0 °C at 760 mmHg
Vapour Pressure: 54.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 18.1±12.1 °C
Index of Refraction: 1.415
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.95
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.66
Polar Surface Area: 21 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 93.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.021e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5577e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -3.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.7224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  1.03E+003 Pa (7.69 mm Hg)
  Log Koa (Koawin est  ): 4.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-009 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-007 
       Mackay model           :  2.34E-007 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7169 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.3
      Log Koc:  2.094 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      145.5  hours   (6.063 days)
    Half-Life from Model Lake :       1666  hours   (69.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           3.35         1000       
   Water     44.8            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 344 hr


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