ChemSpider 2D Image | [1,2,4]triazolo[1,5-a]pyrimidine-2-thiol | C5H4N4S

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

  • Molecular FormulaC5H4N4S
  • Average mass152.177 Da
  • Monoisotopic mass152.015671 Da
  • ChemSpider ID10824645

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidin-2(1H)-thion [German] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione [ACD/Index Name] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione [French] [ACD/IUPAC Name]
[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
[66234-79-5]
1H,2H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
66234-79-5 [RN]
8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-thiol
MFCD08444303 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.879
Molar Refractivity: 40.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 71.4±7.0 dyne/cm
Molar Volume: 89.4±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000694  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  2.252e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0041e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.170E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -7.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.1814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 8.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  6.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.00527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8050 E-12 cm3/molecule-sec
      Half-Life =     1.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+006  hours   (8.155E+004 days)
    Half-Life from Model Lake : 2.135E+007  hours   (8.897E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00848         44.2         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

Click to predict properties on the Chemicalize site






Advertisement