ChemSpider 2D Image | (5-(2-THIENYL)-3-ISOXAZOLYL)METHANOL | C8H7NO2S

(5-(2-THIENYL)-3-ISOXAZOLYL)METHANOL

  • Molecular FormulaC8H7NO2S
  • Average mass181.212 Da
  • Monoisotopic mass181.019745 Da
  • ChemSpider ID2056860

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

(5-(2-THIENYL)-3-ISOXAZOLYL)METHANOL
(5-(thiophen-2-yl)isoxazol-3-yl)methanol
(5-Thiophen-2-ylisoxazol-3-yl)methanol
[5-(2-Thienyl)-1,2-oxazol-3-yl]methanol [ACD/IUPAC Name]
[5-(2-Thienyl)-1,2-oxazol-3-yl]methanol [German] [ACD/IUPAC Name]
[5-(2-Thiényl)-1,2-oxazol-3-yl]méthanol [French] [ACD/IUPAC Name]
194491-44-6 [RN]
3-Isoxazolemethanol, 5-(2-thienyl)- [ACD/Index Name]
MFCD03086162 [MDL number]
(5-(2-thienyl)isoxazol-3-yl)methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0066041.P001 [DBID]
ZINC02506138 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 366.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 175.2±25.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 46.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 92.81
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 92.81
    Polar Surface Area: 75 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 134.0±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):  330.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  9602
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -8.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.8254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3114
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.000476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.0367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2476 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.9
      Log Koc:  2.240 

 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:  9.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.253E+006  hours   (3.439E+005 days)
    Half-Life from Model Lake : 9.003E+007  hours   (3.751E+006 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       0.00225         4.33         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

    Click to predict properties on the Chemicalize site


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