Found 44 results

Search term: MF = 'C_{15}H_{28}N_{4}O_{2}S_{2}'
ChemSpider 2D Image | 2-{[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]methyl}-5-(2-methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione | C15H28N4O2S2

2-{[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]methyl}-5-(2-methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC15H28N4O2S2
  • Average mass360.538 Da
  • Monoisotopic mass360.165375 Da
  • ChemSpider ID17069993

More details:

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

2-{[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]methyl}-5-(2-methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
2-{[Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]methyl}-5-(2-methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
2-{[Butyl(1,1-dioxydotétrahydro-3-thiophényl)amino]méthyl}-5-(2-méthyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3H-1,2,4-Triazole-3-thione, 2-[[butyl(tetrahydro-1,1-dioxido-3-thienyl)amino]methyl]-5-(1,1-dimethylethyl)-2,4-dihydro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 75.08
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 74.74
Polar Surface Area: 105 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 279.0±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.61E-010 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):  6.591
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5053
   Biowin2 (Non-Linear Model)     :   0.1792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.3606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0199
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9935
 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):  4.81E-008 Pa (3.61E-010 mm Hg)
  Log Koa (Koawin est  ): 12.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.3 
       Octanol/air (Koa) model:  0.304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.5401 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3591
      Log Koc:  3.555 

 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 = 1.923 (BCF = 83.78)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+007  hours   (9.136E+005 days)
    Half-Life from Model Lake : 2.392E+008  hours   (9.967E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0274          1.01         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.976           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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