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Search term: MF = 'C_{12}H_{17}N_{3}S'
ChemSpider 2D Image | 5-(Adamantan-1-yl)-1,3,4-thiadiazol-2-amine | C12H17N3S

5-(Adamantan-1-yl)-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC12H17N3S
  • Average mass235.348 Da
  • Monoisotopic mass235.114319 Da
  • ChemSpider ID614514

More details:

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

1,3,4-Thiadiazol-2-amine, 5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
26526-57-8 [RN]
5-(Adamantan-1-yl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
1,3,4-Thiadiazol-2-amine, 5-tricyclo[3.3.1.13,7]dec-1-yl-
26718-32-1 [RN]
5-(1-adamantyl)-1,3,4-thiadiazol-2-amine
5-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3,4-thiadiazol-2-amine
5-(Tricyclo[3.3.1.1>3,7>]dec-1-yl)-1,3,4-thiadiazol-2-amine
More...

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

A2581/0110046 [DBID]
BAS 00704220 [DBID]
MFCD01826851 [DBID]
ZINC00089270 [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: 400.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.1±24.0 °C
    Index of Refraction: 1.662
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.30
    ACD/KOC (pH 5.5): 694.63
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.29
    ACD/KOC (pH 7.4): 715.45
    Polar Surface Area: 80 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 70.4±3.0 dyne/cm
    Molar Volume: 176.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  106.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2178
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3777
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0085 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  985.6
      Log Koc:  2.994 

 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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+006  hours   (5.611E+004 days)
    Half-Life from Model Lake : 1.469E+007  hours   (6.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00542         12.8         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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