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Search term: MF = 'C_{5}H_{7}N_{3}OS'
ChemSpider 2D Image | 4-allyl-5-mercapto-4H-1,2,4-triazol-3-ol | C5H7N3OS

4-allyl-5-mercapto-4H-1,2,4-triazol-3-ol

  • Molecular FormulaC5H7N3OS
  • Average mass157.194 Da
  • Monoisotopic mass157.030975 Da
  • ChemSpider ID2025374

More details:

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

1,2,4-Triazolidin-3-one, 4-(2-propen-1-yl)-5-thioxo- [ACD/Index Name]
3H-1,2,4-triazol-3-one, 2,4-dihydro-5-mercapto-4-(2-propen-1-yl)-
4-allyl-5-mercapto-4H-1,2,4-triazol-3-ol
4-Allyl-5-sulfanyl-2,4-dihydro-3H-1,2,4-triazol-3-one
4-Allyl-5-thioxo-1,2,4-triazolidin-3-on [German] [ACD/IUPAC Name]
4-Allyl-5-thioxo-1,2,4-triazolidin-3-one [ACD/IUPAC Name]
4-Allyl-5-thioxo-1,2,4-triazolidin-3-one [French] [ACD/IUPAC Name]
136794-22-4 [RN]
3H-1,2,4-triazol-3-one, 2,4-dihydro-5-mercapto-4-(2-propenyl)-
4-(prop-2-en-1-yl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008560 [DBID]
ZINC00120629 [DBID]
ZINC07871180 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 41.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.04
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.00
    Polar Surface Area: 76 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 112.8±5.0 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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-006  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  2254
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2886.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8518  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 7.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  6.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.000557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1294 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 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): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.1
      Log Koc:  1.004 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.133E+005  hours   (2.139E+004 days)
    Half-Life from Model Lake :   5.6E+006  hours   (2.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0309          2.41         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 550 hr

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