ChemSpider 2D Image | 2,4-Dimethyl-2,5-dihydrooxazole | C5H9NO

2,4-Dimethyl-2,5-dihydrooxazole

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID48440

More details:






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

2,4-Dimethyl-2,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
2,4-Dimethyl-2,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
2,4-Diméthyl-2,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
2,4-Dimethyl-2,5-dihydrooxazole [ACD/IUPAC Name]
2,4-Dimethyl-3-oxazoline
2,5-Dihydro-2,4-dimethyloxazole
37847773 [Beilstein]
77311-02-5 [RN]
Oxazole, 2,5-dihydro-2,4-dimethyl- [ACD/Index Name]
T5N CO EUTJ B1 E1 [WLN]

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

GPT5QGW41A [DBID]
UNII:GPT5QGW41A [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 124.8±33.0 °C at 760 mmHg
Vapour Pressure: 15.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 29.1±17.9 °C
Index of Refraction: 1.492
Molar Refractivity: 27.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.09
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 90.27
Polar Surface Area: 22 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 28.8±7.0 dyne/cm
Molar Volume: 93.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2856
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9257.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -1.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.1384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4517
   Biowin6 (MITI Non-Linear Model):   0.4262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3391
 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):  1.41E+003 Pa (10.6 mm Hg)
  Log Koa (Koawin est  ): 3.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-009 
       Octanol/air (Koa) model:  5.3E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-008 
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  4.24E-008 

 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): 1.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.8
      Log Koc:  1.107 

 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 = 0.756 (BCF = 5.701)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00088 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.678  hours
    Half-Life from Model Lake :      101.8  hours   (4.241 days)

 Removal In Wastewater Treatment:
    Total removal:              28.58  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:               26.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            20.7         1000       
   Water     44.6            360          1000       
   Soil      45              720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 162 hr




                    

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