ChemSpider 2D Image | (3-isopropylisoxazol-5-yl)methanol | C7H11NO2

(3-isopropylisoxazol-5-yl)methanol

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID11659072

More details:

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

(3-Isopropyl-1,2-oxazol-5-yl)methanol [ACD/IUPAC Name]
(3-Isopropyl-1,2-oxazol-5-yl)methanol [German] [ACD/IUPAC Name]
(3-Isopropyl-1,2-oxazol-5-yl)méthanol [French] [ACD/IUPAC Name]
(3-isopropylisoxazol-5-yl)methanol
[3-(propan-2-yl)-1,2-oxazol-5-yl]methanol
14633-17-1 [RN]
5-Isoxazolemethanol, 3-(1-methylethyl)- [ACD/Index Name]
MFCD10001572 [MDL number]
(3-isopropyl-5-isoxazolyl)methanol
(3-Isopropyl-isoxazol-5-yl)-methanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 249.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 104.9±23.2 °C
    Index of Refraction: 1.488
    Molar Refractivity: 37.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 51.02
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 51.02
    Polar Surface Area: 46 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 129.3±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00942  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  1.883e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4157e+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 :   4.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.292E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -6.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9723  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3969
   Biowin6 (MITI Non-Linear Model):   0.4381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6256
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 7.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  7.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3301 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.94
      Log Koc:  1.623 

 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: 0.75 (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       0.086           4.33         1000       
   Water     37.6            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 542 hr

    Click to predict properties on the Chemicalize site


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