ChemSpider 2D Image | 2,4,4-TRIMETHYL-2-OXAZOLINE | C6H11NO

2,4,4-TRIMETHYL-2-OXAZOLINE

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID67077

More details:

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

1772-43-6 [RN]
2,4,4-TRIMETHYL-2-OXAZOLINE
2,4,4-Trimethyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
2,4,4-Triméthyl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
2,4,4-Trimethyl-4,5-dihydrooxazole
Oxazole, 4,5-dihydro-2,4,4-trimethyl- [ACD/Index Name]
[1772-43-6] [RN]
2,4,4-trimethyl-1,3-oxazoline
2,4,4-trimethyl-4,5-dihydro-1,3-oxazole (en)Oxazole, 4,5-dihydro-2,4,4-trimethyl- (en)
More...

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

178748_ALDRICH [DBID]
NSC107049 [DBID]
ZINC01698118 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 117.1±9.0 °C at 760 mmHg
Vapour Pressure: 21.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 12.8±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 32.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.40
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 81.02
Polar Surface Area: 22 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 27.9±7.0 dyne/cm
Molar Volume: 114.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1056
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4506.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.912E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -2.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.4203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4641
   Biowin6 (MITI Non-Linear Model):   0.4882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 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):  864 Pa (6.48 mm Hg)
  Log Koa (Koawin est  ): 4.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-009 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-007 
       Mackay model           :  2.78E-007 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2956 E-12 cm3/molecule-sec
      Half-Life =     2.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.79
      Log Koc:  1.274 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.71  hours
    Half-Life from Model Lake :        217  hours   (9.041 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                3.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             48.5         1000       
   Water     23.5            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 750 hr

Click to predict properties on the Chemicalize site


Advertisement