ChemSpider 2D Image | 2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethanol | C7H11NO2

2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethanol

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID12952342

More details:

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

2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethan-1-ol
2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethanol [ACD/IUPAC Name]
2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethanol [German] [ACD/IUPAC Name]
2-(3,5-Diméthyl-1,2-oxazol-4-yl)éthanol [French] [ACD/IUPAC Name]
2-(3,5-Dimethylisoxazol-4-yl)ethanol
3,5-Dimethyl-4-isoxazoleethanol
4-(2-Hydroxyethyl)-3,5-dimethylisoxazole
4-Isoxazoleethanol, 3,5-dimethyl- [ACD/Index Name]
83467-34-9 [RN]
T5NOJ C1 D2Q E1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00459761 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 266.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 114.8±25.9 °C
    Index of Refraction: 1.494
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.14
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 54.07
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.85
    ACD/KOC (pH 7.4): 54.07
    Polar Surface Area: 46 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 128.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00416  (Modified Grain method)
    Subcooled liquid VP: 0.00651 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.459e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -6.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5299
   Biowin6 (MITI Non-Linear Model):   0.5923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1295
 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):  0.868 Pa (0.00651 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6817 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.81
      Log Koc:  1.632 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+005  hours   (7834 days)
    Half-Life from Model Lake : 2.051E+006  hours   (8.546E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0804          17.5         1000       
   Water     35.8            360          1000       
   Soil      64              720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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