ChemSpider 2D Image | 5-(Adamantan-1-yl)-N-allyl-1,3,4-thiadiazol-2-amine | C15H21N3S

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

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID2262736

More details:

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

1,3,4-Thiadiazol-2-amine, N-2-propen-1-yl-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
5-(Adamantan-1-yl)-N-allyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N-allyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N-allyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
(5-Adamantan-1-yl-[1,3,4]thiadiazol-2-yl)-allyl-amine
(5-adamantanyl(1,3,4-thiadiazol-2-yl))prop-2-enylamine
35213-08-2 [RN]
5-(1-adamantyl)-N-allyl-1,3,4-thiadiazol-2-amine
5-(1-adamantyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
N-(prop-2-en-1-yl)-5-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3,4-thiadiazol-2-amine

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

A3877/0164787 [DBID]
ZINC04727925 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.2±26.8 °C
    Index of Refraction: 1.638
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 445.86
    ACD/KOC (pH 5.5): 2736.10
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 448.60
    ACD/KOC (pH 7.4): 2752.95
    Polar Surface Area: 66 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 221.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-007  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  4.13
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1987
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0264
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5723
 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):  0.0012 Pa (8.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.083 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9947 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4867
      Log Koc:  3.687 

 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 = 2.559 (BCF = 362.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+005  hours   (2.109E+004 days)
    Half-Life from Model Lake : 5.521E+006  hours   (2.3E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00888         3.88         1000       
   Water     8.58            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.48            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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