ChemSpider 2D Image | 2-Methyl-2-oxazoline | C4H7NO

2-Methyl-2-oxazoline

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID63878

More details:






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

1120-64-5 [RN]
214-316-3 [EINECS]
2-Methyl-2-oxazoline
2-Methyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
2-Methyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
2-Méthyl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4,5-dihydro-2-methyl- [ACD/Index Name]
26375-28-0 [RN]
2-methyl-1,3-oxazoline
2-Methyl-2-oxazolin
More...

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

137448_ALDRICH [DBID]
NSC43141 [DBID]
ZINC01675902 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 110.0±0.0 °C at 760 mmHg
Vapour Pressure: 28.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 20.0±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 22.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.01
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.25
Polar Surface Area: 22 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 31.8±7.0 dyne/cm
Molar Volume: 78.1±7.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  111 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7051
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.701E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -2.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.6367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  2.92E+003 Pa (21.9 mm Hg)
  Log Koa (Koawin est  ): 4.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-009 
       Octanol/air (Koa) model:  5.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-008 
       Mackay model           :  8.22E-008 
       Octanol/air (Koa) model:  4.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0532 E-12 cm3/molecule-sec
      Half-Life =     1.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.906
      Log Koc:  0.898 

 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 = 0.434 (BCF = 2.719)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.21  hours
    Half-Life from Model Lake :      265.1  hours   (11.05 days)

 Removal In Wastewater Treatment:
    Total removal:               3.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.28            36.4         1000       
   Water     38.2            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 343 hr




                    

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