ChemSpider 2D Image | 4,4-dimethyloxazoline | C5H9NO

4,4-dimethyloxazoline

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID108528

More details:

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

30093-99-3 [RN]
4,4-DIMETHYL-2-OXAZOLINE
4,4-Dimethyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
4,4-Dimethyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
4,4-Diméthyl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
4,4-dimethyloxazoline
Oxazole, 4,5-dihydro-4,4-dimethyl- [ACD/Index Name]
"4,4-DIMETHYL-5H-1,3-OXAZOLE"
[30093-99-3] [RN]
250-045-7 [EINECS]
More...

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

ZINC02560515 [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: 97.2±23.0 °C at 760 mmHg
Vapour Pressure: 48.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: 16.2±15.1 °C
Index of Refraction: 1.471
Molar Refractivity: 27.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 46.44
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.26
Polar Surface Area: 22 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 30.0±7.0 dyne/cm
Molar Volume: 98.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.142e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -2.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.4695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.5520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2621
 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):  2.25E+003 Pa (16.9 mm Hg)
  Log Koa (Koawin est  ): 3.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-009 
       Octanol/air (Koa) model:  2.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-008 
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3933 E-12 cm3/molecule-sec
      Half-Life =     0.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.6
      Log Koc:  1.065 

 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 = 0.213 (BCF = 1.634)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.23  hours
    Half-Life from Model Lake :      238.8  hours   (9.949 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                2.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            20.7         1000       
   Water     42.4            360          1000       
   Soil      54              720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 306 hr

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