ChemSpider 2D Image | 2-{[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(4-methyl-1-piperidinyl)-1-propanone | C12H20N4OS2

2-{[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(4-methyl-1-piperidinyl)-1-propanone

  • Molecular FormulaC12H20N4OS2
  • Average mass300.443 Da
  • Monoisotopic mass300.107849 Da
  • ChemSpider ID11077023

More details:

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

1-Propanone, 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]thio]-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
2-{[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(4-methyl-1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
2-{[5-(Methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(4-methyl-1-piperidinyl)-1-propanone [ACD/IUPAC Name]
2-{[5-(Méthylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(4-méthyl-1-pipéridinyl)-1-propanone [French] [ACD/IUPAC 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: 467.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±29.3 °C
Index of Refraction: 1.593
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.13
ACD/KOC (pH 5.5): 453.48
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.19
ACD/KOC (pH 7.4): 454.18
Polar Surface Area: 112 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 237.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  425
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -14.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5809
   Biowin2 (Non-Linear Model)     :   0.3838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1708
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8548
 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):  5.44E-005 Pa (4.08E-007 mm Hg)
  Log Koa (Koawin est  ): 16.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0551 
       Octanol/air (Koa) model:  6.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1929 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.3
      Log Koc:  2.534 

 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 = 0.615 (BCF = 4.118)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+013  hours   (9.016E+011 days)
    Half-Life from Model Lake : 2.361E+014  hours   (9.836E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.89e-009       5.81         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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