ChemSpider 2D Image | 1,2-Oxazol-4-ylmethanol | C4H5NO2

1,2-Oxazol-4-ylmethanol

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID12952341

More details:

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

1,2-Oxazol-4-ylmethanol [ACD/IUPAC Name]
1,2-Oxazol-4-ylmethanol [German] [ACD/IUPAC Name]
1,2-Oxazol-4-ylméthanol [French] [ACD/IUPAC Name]
4-Isoxazolemethanol [ACD/Index Name]
"(1,2-OXAZOL-4-YL)METHANOL"
"1,2-OXAZOL-4-YLMETHANOL"
(1,2-Oxazol-4-yl)methanol
[102790-36-3] [RN]
102790-36-3 [RN]
4-hydroxymethylisoxazole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 240.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 98.9±20.4 °C
Index of Refraction: 1.494
Molar Refractivity: 23.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.97
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.97
Polar Surface Area: 46 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 79.3±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.242  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.687e+005
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -7.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1402  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.6867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7707
 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):  28.7 Pa (0.215 mm Hg)
  Log Koa (Koawin est  ): 6.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  5.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-006 
       Mackay model           :  8.37E-006 
       Octanol/air (Koa) model:  4.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0211 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.492
      Log Koc:  0.929 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+005  hours   (1.06E+004 days)
    Half-Life from Model Lake : 2.776E+006  hours   (1.157E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0517          9.87         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 564 hr

Click to predict properties on the Chemicalize site


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