ChemSpider 2D Image | N-[5-(3-Pentanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide | C14H23N3OS

N-[5-(3-Pentanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID926735

More details:






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

Cyclohexanecarboxamide, N-[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(3-Pentanyl)-1,3,4-thiadiazol-2-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[5-(3-Pentanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[5-(3-Pentanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
600149-83-5 [RN]
Cyclohexanecarboxylic acid [5-(1-ethyl-propyl)-[1,3,4]thiadiazol-2-yl]-amide
cyclohexyl-N-[5-(ethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide
MFCD03930276
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
N-[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06980814 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.565
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.96
    ACD/KOC (pH 5.5): 2374.83
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.79
    ACD/KOC (pH 7.4): 2373.69
    Polar Surface Area: 83 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 244.1±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) =  3.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  463.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.75E-009  (Modified Grain method)
        Subcooled liquid VP: 2.32E-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):  6.563
           log Kow used: 3.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  100.42 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.11E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.116E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.96  (KowWin est)
      Log Kaw used:  -9.343  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.303
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8784
       Biowin2 (Non-Linear Model)     :   0.9073
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4482  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2025
       Biowin6 (MITI Non-Linear Model):   0.0759
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4809
     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):  3.09E-005 Pa (2.32E-007 mm Hg)
      Log Koa (Koawin est  ): 13.303
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.097 
           Octanol/air (Koa) model:  4.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.778 
           Mackay model           :  0.886 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.6684 E-12 cm3/molecule-sec
          Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.923 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  963.1
          Log Koc:  2.984 
    
     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 = 2.347 (BCF = 222.4)
           log Kow used: 3.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.848E+007  hours   (3.687E+006 days)
        Half-Life from Model Lake : 9.653E+008  hours   (4.022E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.27  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    27.96  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       0.000478        11.8         1000       
       Water     11              900          1000       
       Soil      86.6            1.8e+003     1000       
       Sediment  2.36            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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