ChemSpider 2D Image | 4-Butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide | C14H23N3OS

4-Butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID12262775

More details:






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

4-Butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
4-Butyl-N-(3-méthyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)- [ACD/Index Name]
(4-butylcyclohexyl)-N-(3-methyl(1,2,4-thiadiazol-5-yl))carboxamide
4-butyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)cyclohexane-1-carboxamide
Benzoic acid, 4-(aminomethyl)- (9CI)

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
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: 3.94
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.57
ACD/KOC (pH 5.5): 2721.94
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.60
ACD/KOC (pH 7.4): 2722.18
Polar Surface Area: 83 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 247.8±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  0.9554
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9868
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2955
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8240
 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):  0.000113 Pa (8.51E-007 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5764 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.6
      Log Koc:  2.955 

 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 = 3.102 (BCF = 1264)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.734E+006  hours   (3.222E+005 days)
    Half-Life from Model Lake : 8.437E+007  hours   (3.515E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00179         11.4         1000       
   Water     8.44            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.19e+003 hr




                    

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