ChemSpider 2D Image | 1,1'-[(5-Thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)bis(methylene)]bis(4-methylpiperidinium) | C16H31N5S

1,1'-[(5-Thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)bis(methylene)]bis(4-methylpiperidinium)

  • Molecular FormulaC16H31N5S
  • Average mass325.515 Da
  • Monoisotopic mass325.228912 Da
  • ChemSpider ID3505361

  • Charge - Charge

More details:

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

1,1'-[(5-Thioxo-1H-1,2,4-triazol-1,4(5H)-diyl)dimethylen]bis(4-methylpiperidinium) [German] [ACD/IUPAC Name]
1,1'-[(5-Thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)bis(methylene)]bis(4-methylpiperidinium) [ACD/IUPAC Name]
1,1'-[(5-Thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)diméthylène]bis(4-méthylpipéridinium) [French] [ACD/IUPAC Name]
Piperidinium, 1,1'-[(5-thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)bis(methylene)]bis[4-methyl- [ACD/Index Name]

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

ZINC00102969 [DBID]

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

Density:
Boiling Point: 401.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 10.80
ACD/KOC (pH 7.4): 159.72
Polar Surface Area: 60 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  1.21
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2686.1 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 :   6.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3932
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9205  (months      )
   Biowin4 (Primary Survey Model) :   3.0104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8304
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.00297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.7031 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.090 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+004
      Log Koc:  4.049 

 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 = 2.787 (BCF = 612.9)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+004  hours   (640.6 days)
    Half-Life from Model Lake : 1.679E+005  hours   (6995 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0151          0.603        1000       
   Water     11.6            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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