Found 1634 results

Search term: MF = 'C_{8}H_{10}N_{4}S'
ChemSpider 2D Image | [1,2,4]triazolo[1,5-a]pyrimidine-2-thiol, 5,6,7-trimethyl- | C8H10N4S

[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol, 5,6,7-trimethyl-

  • Molecular FormulaC8H10N4S
  • Average mass194.257 Da
  • Monoisotopic mass194.062622 Da
  • ChemSpider ID596687

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione, 5,6,7-trimethyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol, 5,6,7-trimethyl-
5,6,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2(1H)-thion [German] [ACD/IUPAC Name]
5,6,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2(1H)-thione [ACD/IUPAC Name]
5,6,7-Triméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2(1H)-thione [French] [ACD/IUPAC Name]
250674-98-7 [RN]
5,6,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
MFCD01240549 [MDL number]
trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

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

A1667/0071063 [DBID]
ZINC00051677 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 271.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.8±22.6 °C
Index of Refraction: 1.733
Molar Refractivity: 54.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 31.49
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 28.48
Polar Surface Area: 72 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 135.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  74.95
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  0.00783 Pa (5.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  8.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.00673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4393 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.8
      Log Koc:  2.514 

 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 = 1.820 (BCF = 66.14)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6183  hours   (257.6 days)
    Half-Life from Model Lake : 6.757E+004  hours   (2816 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.125           1.29         1000       
   Water     24.6            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.688           3.24e+003    0          
     Persistence Time: 471 hr

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