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ChemSpider 2D Image | 3-(Octylsulfanyl)-1H-1,2,4-triazol-5-amine | C10H20N4S

3-(Octylsulfanyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC10H20N4S
  • Average mass228.358 Da
  • Monoisotopic mass228.140869 Da
  • ChemSpider ID1554420

More details:

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

1H-1,2,4-Triazol-5-amine, 3-(octylthio)- [ACD/Index Name]
3-(Octylsulfanyl)-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-(Octylsulfanyl)-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-(Octylsulfanyl)-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
100599-72-2 [RN]
3-(octylthio)-1H-1,2,4-triazol-5-amine
3-octylsulfanyl-1H-1,2,4-triazol-5-amine
5-Octylsulfanyl-2H-[1,2,4]triazol-3-ylamine
5-Octylsulfanyl-4H-[1,2,4]triazol-3-ylamine
AC1M14Z0
More...

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

BAS 00671139 [DBID]
MLS000560346 [DBID]
SMR000175788 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 417.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.5±24.0 °C
    Index of Refraction: 1.549
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.05
    ACD/KOC (pH 5.5): 2451.66
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 386.60
    ACD/KOC (pH 7.4): 2474.39
    Polar Surface Area: 93 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 204.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-007  (Modified Grain method)
    Subcooled liquid VP: 7.9E-006 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):  9.58
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5135
   Biowin2 (Non-Linear Model)     :   0.4262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 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):  0.00105 Pa (7.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0933 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4421 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5517
      Log Koc:  3.742 

 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 = 1.465 (BCF = 29.21)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.761E+006  hours   (3.234E+005 days)
    Half-Life from Model Lake : 8.467E+007  hours   (3.528E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00218         14.7         1000       
   Water     15.5            360          1000       
   Soil      82              720          1000       
   Sediment  2.51            3.24e+003    0          
     Persistence Time: 800 hr

    Click to predict properties on the Chemicalize site


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