5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Molecular FormulaC₁₅H₂₁N₃S
Average mass275.412 Da
Monoisotopic mass275.145630 Da
ChemSpider ID2192954

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Names and Synonyms
Database ID(s)

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

345987-96-4 [RN]

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-propen-1-yl)-5-tricyclo[3.3.1.1^3,7]dec-1-yl- [ACD/Index Name]

5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

5-(Adamantan-1-yl)-4-allyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]

5-(Adamantan-1-yl)-4-allyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]

5-(Adamantan-1-yl)-4-allyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

3-(1-adamantyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(adamantan-1-yl)-4-(2-propen-1-yl)-1h-1,2,4-triazole-5(4h)-thione

4-(prop-2-en-1-yl)-5-(tricyclo[3.3.1.1^3,7]dec-1-yl)-4H-1,2,4-triazole-3-thiol

4H-1,2,4-triazole-3-thiol, 4-(2-propenyl)-5-tricyclo[3.3.1.1^3,7]dec-1-yl-

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

AIDS051218 [DBID]

AIDS-051218 [DBID]

BAS 10591435 [DBID]

MFCD02632386 [DBID]

NCI60_022878 [DBID]

NSC665950 [DBID]

ZINC04112618 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	363.4±35.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	60.9±3.0 kJ/mol
Flash Point:	173.5±25.9 °C
Index of Refraction:	1.755
Molar Refractivity:	79.2±0.5 cm³
#H bond acceptors:	3
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.53
ACD/LogD (pH 5.5):	2.61
ACD/BCF (pH 5.5):	56.80
ACD/KOC (pH 5.5):	627.09
ACD/LogD (pH 7.4):	2.60
ACD/BCF (pH 7.4):	55.43
ACD/KOC (pH 7.4):	611.98
Polar Surface Area:	60 Å²
Polarizability:	31.4±0.5 10^-24cm³
Surface Tension:	53.9±7.0 dyne/cm
Molar Volume:	193.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-009  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.4005
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -4.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.5165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8623
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 9.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.0892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2947 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 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): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.467E+004
      Log Koc:  4.166 

 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 = 3.473 (BCF = 2972)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      754.9  hours   (31.45 days)
    Half-Life from Model Lake :       8374  hours   (348.9 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0331          1.32         1000       
   Water     7.82            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  42.8            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site

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5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

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