ChemSpider 2D Image | XZ5267500 | C2H3N3S

XZ5267500

  • Molecular FormulaC2H3N3S
  • Average mass101.130 Da
  • Monoisotopic mass101.004768 Da
  • ChemSpider ID2005993

More details:






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

1,2-Dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
1,2-Dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
1,2-Dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
1H-1,2,4-triazol-3-thiol [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-thiol [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-thiol [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-thiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2,3-dihydro-1h-1,2,4-triazole-3-thione
2,4-dihydro-3H-1,2,4-triazole-3-thione
More...

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

RUS62L885R [DBID]
104558_ALDRICH [DBID]
63870_FLUKA [DBID]
AG-690/11353437 [DBID]
AI3-61291 [DBID]
AIDS075989 [DBID]
AIDS-075989 [DBID]
CCRIS 4693 [DBID]
ENT 61291 [DBID]
M4412_SIGMA [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 275.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.6±22.6 °C
Index of Refraction: 1.673
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 86.4±3.0 dyne/cm
Molar Volume: 66.8±3.0 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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-006  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  5460
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0508
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8755
 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):  0.0131 Pa (9.79E-005 mm Hg)
  Log Koa (Koawin est  ): 4.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  2.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00823 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5469 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.667
      Log Koc:  0.938 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1913  hours   (79.69 days)
    Half-Life from Model Lake : 2.095E+004  hours   (872.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           1.87         1000       
   Water     47.6            360          1000       
   Soil      52              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 343 hr




                    

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