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ChemSpider 2D Image | 3-Methyl-5-isoxazolepropanol | C7H11NO2

3-Methyl-5-isoxazolepropanol

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID8187567

More details:






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

3-(3-Methyl-1,2-oxazol-5-yl)-1-propanol [German] [ACD/IUPAC Name]
3-(3-Méthyl-1,2-oxazol-5-yl)-1-propanol [French] [ACD/IUPAC Name]
3-(3-Methyl-1,2-oxazol-5-yl)propan-1-ol
3-(3-Methylisoxazol-5-yl)propan-1-ol
3-Methyl-5-isoxazolepropanol
5-isoxazolepropanol, 3-methyl-
MFCD04972527 [MDL number]
[105658-49-9]
105658-49-9 [RN]
3-(3-Methyl-5-isoxazolyl)-1-propanol
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 117.4±23.2 °C
Index of Refraction: 1.490
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.37
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.37
Polar Surface Area: 46 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 128.6±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00391  (Modified Grain method)
    Subcooled liquid VP: 0.0065 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):  1.63e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -6.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9484
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5461
   Biowin6 (MITI Non-Linear Model):   0.6493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4318
 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):  0.867 Pa (0.0065 mm Hg)
  Log Koa (Koawin est  ): 7.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-006 
       Octanol/air (Koa) model:  9.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.000729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8899 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 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    :  46.79
      Log Koc:  1.670 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+005  hours   (6514 days)
    Half-Life from Model Lake : 1.705E+006  hours   (7.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0842          3.9          1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 540 hr




                    

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