ChemSpider 2D Image | 5-(1-adamantyl)-1,3,4-oxadiazole-2-thiol | C12H16N2OS

5-(1-adamantyl)-1,3,4-oxadiazole-2-thiol

  • Molecular FormulaC12H16N2OS
  • Average mass236.333 Da
  • Monoisotopic mass236.098328 Da
  • ChemSpider ID2280913

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
197514-90-2 [RN]
5-(1-adamantyl)-1,3,4-oxadiazole-2-thiol
5-(Adamantan-1-yl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3,4-oxadiazole-2-thiol
5-(1-adamantyl)-1,3,4-oxadiazole-2(3H)-thione
5-(1-adamantyl)-3H-1,3,4-oxadiazole-2-thione
5-Adamantan-1-yl-[1,3,4]oxadiazole-2-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS219781 [DBID]
AIDS-219781 [DBID]
ZINC04218871 [DBID]
ZINC05480520 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 312.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.7±23.2 °C
    Index of Refraction: 1.844
    Molar Refractivity: 63.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 6.70
    ACD/KOC (pH 5.5): 79.36
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.34
    Polar Surface Area: 66 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 64.0±7.0 dyne/cm
    Molar Volume: 141.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-008  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  10.41
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4511
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2324
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0999
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 8.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  4.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.00341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3085 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.1
      Log Koc:  2.371 

 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 = 2.394 (BCF = 247.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      613.9  hours   (25.58 days)
    Half-Life from Model Lake :       6826  hours   (284.4 days)

 Removal In Wastewater Treatment:
    Total removal:              31.03  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.65  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           3.12         1000       
   Water     16.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.11            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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