ChemSpider 2D Image | 5-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro-3H-1,2,4-triazole-3-thione | C10H9N3O2S

5-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID690224

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro- [ACD/Index Name]
5-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[(2s)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]-2,4-Dihydro-3h-1,2,4-Triazole-3-Thione
2P3

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

ZINC00288923 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 355.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±30.7 °C
Index of Refraction: 1.778
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 43.64
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 40.92
Polar Surface Area: 87 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 143.9±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.82E-008 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):  300.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -8.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0948
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7298
 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):  5.09E-006 Pa (3.82E-008 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.589 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5126 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.1
      Log Koc:  2.274 

 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 = 1.083 (BCF = 12.1)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+007  hours   (8.117E+005 days)
    Half-Life from Model Lake : 2.125E+008  hours   (8.855E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0111          1.51         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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