ChemSpider 2D Image | (2,5-Dimethyl-1,3-oxazol-4-yl)methanol | C6H9NO2

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

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID5500740

More details:

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

(2,5-Dimethyl-1,3-oxazol-4-yl)methanol [ACD/IUPAC Name]
(2,5-Dimethyl-1,3-oxazol-4-yl)methanol [German] [ACD/IUPAC Name]
(2,5-Diméthyl-1,3-oxazol-4-yl)méthanol [French] [ACD/IUPAC Name]
4-Oxazolemethanol, 2,5-dimethyl- [ACD/Index Name]
92901-94-5 [RN]
MFCD07772804 [MDL number]
(2,​5-​dimethyloxazol-​4-​yl)​methanol
(2,5-dimethyl-1,3-oxazol-4-yl)methan-1-ol
(2,5-Dimethyl-4-oxazolyl)methanol
(2,5-Dimethyloxazol-4-yl)methanol
More...

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

ZINC04271710 [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: 222.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 88.1±23.2 °C
Index of Refraction: 1.497
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.14
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.15
Polar Surface Area: 46 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 111.8±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0163  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  4.367e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6912e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -7.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9551
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5223
   Biowin6 (MITI Non-Linear Model):   0.5864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2180
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 8.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  4.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7810 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.74
      Log Koc:  1.357 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+006  hours   (7.95E+004 days)
    Half-Life from Model Lake : 2.081E+007  hours   (8.673E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00801         20.1         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

Click to predict properties on the Chemicalize site


Advertisement