ChemSpider 2D Image | 2-(allylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine | C10H12N4S

2-(allylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC10H12N4S
  • Average mass220.294 Da
  • Monoisotopic mass220.078262 Da
  • ChemSpider ID1419195

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5,7-dimethyl-2-(2-propen-1-ylthio)- [ACD/Index Name]
2-(Allylsulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-(Allylsulfanyl)-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-(allylthio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
2-Allylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
442658-14-2 [RN]
5,7-dimethyl-2-(prop-2-en-1-ylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
5,7-dimethyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
5,7-dimethyl-2-prop-2-enylthio-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2786/0117774 [DBID]
AN-646/40796720 [DBID]
MLS000045596 [DBID]
SMR000027553 [DBID]
ZINC02182111 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 309.96
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.22
ACD/KOC (pH 7.4): 309.96
Polar Surface Area: 68 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 173.4±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  94.62
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4247.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.7378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1975
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 11.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.0339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2252 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.191 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): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 1.608 (BCF = 40.51)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+006  hours   (2.046E+005 days)
    Half-Life from Model Lake : 5.356E+007  hours   (2.232E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00136         4.99         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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