Found 36 results

Search term: MF = 'C_{17}H_{25}N_{4}O_{2}S_{2}'
ChemSpider 2D Image | N-Benzyl(3-{[(3S)-1,1-dioxidotetrahydro-3-thiophenyl]methyl}-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylmethanaminium | C17H25N4O2S2

N-Benzyl(3-{[(3S)-1,1-dioxidotetrahydro-3-thiophenyl]methyl}-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylmethanaminium

  • Molecular FormulaC17H25N4O2S2
  • Average mass381.535 Da
  • Monoisotopic mass381.141327 Da
  • ChemSpider ID7481844

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-1,2,4-Triazole-1-methanaminium, 4,5-dihydro-N,4-dimethyl-N-(phenylmethyl)-3-[[(3S)-tetrahydro-1,1-dioxido-3-thienyl]methyl]-5-thioxo- [ACD/Index Name]
N-Benzyl(3-{[(3S)-1,1-dioxidotetrahydro-3-thiophenyl]methyl}-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylmethanaminium [ACD/IUPAC Name]
N-Benzyl(3-{[(3S)-1,1-dioxidotetrahydro-3-thiophenyl]methyl}-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylmethanaminium [German] [ACD/IUPAC Name]
N-Benzyl(3-{[(3S)-1,1-dioxydotétrahydro-3-thiophényl]méthyl}-4-méthyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-méthylméthanaminium [French] [ACD/IUPAC Name]

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

ZINC08061737 [DBID]

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

Density:
Boiling Point: 528.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±31.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.62
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.52
Polar Surface Area: 98 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-009 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):  11.48
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.361 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 :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.981E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.4682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.2211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2215
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5007
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  2.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.9402 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 1.596 (BCF = 39.41)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.239E+008  hours   (2.183E+007 days)
    Half-Life from Model Lake : 5.715E+009  hours   (2.381E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00438         1.05         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.276           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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