ChemSpider 2D Image | 4-HYDROXY-LEVAMISOLE | C11H12N2OS

4-HYDROXY-LEVAMISOLE

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID111848

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(6S)-2,3,5,6-Tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenol [ACD/IUPAC Name]
4-[(6S)-2,3,5,6-Tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phenol [German] [ACD/IUPAC Name]
4-[(6S)-2,3,5,6-Tétrahydroimidazo[2,1-b][1,3]thiazol-6-yl]phénol [French] [ACD/IUPAC Name]
4-HYDROXY-LEVAMISOLE
69359-04-2 [RN]
Phenol, 4-(2,3,5,6-tetrahydroimidazo(2,1-b)thiazol-6-yl)-, (S)-
Phenol, 4-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-6-yl]- [ACD/Index Name]
4-[(6S)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-6-yl]phenol
4-HYDROXY LEVAMISOLE
4-Hydroxylevamisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F0IVI400Q4 [DBID]
UNII:F0IVI400Q4 [DBID]
UNII-F0IVI400Q4 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 409.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 201.7±31.5 °C
    Index of Refraction: 1.743
    Molar Refractivity: 61.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.12
    Polar Surface Area: 61 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 61.3±7.0 dyne/cm
    Molar Volume: 151.4±7.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  1195
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17330 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.6877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2081
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 14.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  35.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8828 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.147 

 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 = 1.138 (BCF = 13.73)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+010  hours   (8.641E+008 days)
    Half-Life from Model Lake : 2.262E+011  hours   (9.427E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       7.93e-007       3.73         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 746 hr

    Click to predict properties on the Chemicalize site


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