ChemSpider 2D Image | 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol | C7H8N4S

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

  • Molecular FormulaC7H8N4S
  • Average mass180.230 Da
  • Monoisotopic mass180.046967 Da
  • ChemSpider ID625839

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2(1H)-thione, 5,7-dimethyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol, 5,7-dimethyl-
5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2(1H)-thion [German] [ACD/IUPAC Name]
5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2(1H)-thione [ACD/IUPAC Name]
5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2(1H)-thione [French] [ACD/IUPAC Name]
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
51646-17-4 [RN]
[51646-17-4] [RN]
5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-ylhydrosulfide
5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0096731 [DBID]
Maybridge1_008387 [DBID]
ZINC00115640 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 259.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 110.8±22.6 °C
    Index of Refraction: 1.768
    Molar Refractivity: 49.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.38
    ACD/LogD (pH 7.4): -0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.62
    Polar Surface Area: 72 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 120.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  258.1
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -5.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 8.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  3.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4433 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.6
      Log Koc:  2.287 

 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 = 1.399 (BCF = 25.06)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9303  hours   (387.6 days)
    Half-Life from Model Lake : 1.016E+005  hours   (4233 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.185           2.04         1000       
   Water     25.3            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.259           3.24e+003    0          
     Persistence Time: 475 hr

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