ChemSpider 2D Image | 5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol | C11H12N2O4S

5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol

  • Molecular FormulaC11H12N2O4S
  • Average mass268.289 Da
  • Monoisotopic mass268.051788 Da
  • ChemSpider ID677561

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
23269-92-3 [RN]
5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(3,4,5-Triméthoxyphényl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
[23269-92-3] [RN]
1,3,4-Oxadiazole-2(3H)-thione,5-(3,4,5-trimethoxyphenyl)-
1,3,4-oxadiazole-2-thiol, 5-(3,4,5-trimethoxyphenyl)
23417-34-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/34234008 [DBID]
AIDS120877 [DBID]
AIDS-120877 [DBID]
BAS 04936522 [DBID]
MFCD01236999 [DBID]
ZINC00262749 [DBID]
ZINC05526635 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 199.5±31.5 °C
    Index of Refraction: 1.561
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 208.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-007 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):  687.9
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.561E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0156
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.2783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9406
 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):  3.91E-005 Pa (2.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0768 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.735 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.4888 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.007 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.18
      Log Koc:  1.593 

 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 = 0.593 (BCF = 3.917)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.708E+007  hours   (2.378E+006 days)
    Half-Life from Model Lake : 6.227E+008  hours   (2.595E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000873        0.967        1000       
   Water     29.4            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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