ChemSpider 2D Image | 1-Acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-piperidinecarboxamide | C16H24N4O2S

1-Acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-piperidinecarboxamide

  • Molecular FormulaC16H24N4O2S
  • Average mass336.452 Da
  • Monoisotopic mass336.161987 Da
  • ChemSpider ID4967732

More details:






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

1-Acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
1-acetyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
1-Acetyl-piperidine-4-carboxylic acid (5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-amide
MFCD08071162

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.596
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.55
    ACD/KOC (pH 5.5): 313.41
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.52
    ACD/KOC (pH 7.4): 312.89
    Polar Surface Area: 103 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 264.5±3.0 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) =  2.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.17E-012  (Modified Grain method)
        Subcooled liquid VP: 1.21E-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):  136.3
           log Kow used: 2.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7465.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.29E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.004E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.04  (KowWin est)
      Log Kaw used:  -12.756  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.796
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0623
       Biowin2 (Non-Linear Model)     :   0.9851
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2724  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7046  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1451
       Biowin6 (MITI Non-Linear Model):   0.0417
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5013
     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):  1.61E-007 Pa (1.21E-009 mm Hg)
      Log Koa (Koawin est  ): 14.796
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.6 
           Octanol/air (Koa) model:  153 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.3847 E-12 cm3/molecule-sec
          Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.767 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  849.5
          Log Koc:  2.929 
    
     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 = 0.868 (BCF = 7.378)
           log Kow used: 2.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.503E+011  hours   (1.043E+010 days)
        Half-Life from Model Lake : 2.731E+012  hours   (1.138E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.19  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       4.7e-005        5.53         1000       
       Water     22.3            900          1000       
       Soil      77.6            1.8e+003     1000       
       Sediment  0.0903          8.1e+003     0          
         Persistence Time: 1.44e+003 hr
    
    
    
    
                        

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