ChemSpider 2D Image | N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-piperidinecarbothioamide | C15H24N4S

N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-piperidinecarbothioamide

  • Molecular FormulaC15H24N4S
  • Average mass292.443 Da
  • Monoisotopic mass292.172180 Da
  • ChemSpider ID2300031

More details:






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

1-Piperidinecarbothioamide, N-cyclohexyl-4-(1H-imidazol-5-yl)- [ACD/Index Name]
N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-piperidinecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
106243-16-7 [RN]
4-(1H-Imidazol-4-yl)-piperidine-1-carbothioic acid cyclohexylamide
4-(1H-Imidazol-4-yl)-piperidine-1-carbothioic acid cyclohexylamide (Thioperamide)
4-(1H-Imidazol-4-yl)-piperidine-1-carbothioic acid cyclohexylamide(thioperamide)
4-(3H-Imidazol-4-yl)-piperidine-1-carbothioic acid cyclohexylamide
More...

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

Lopac-T-123 [DBID]
MR 12842 [DBID]
NCGC00015988-01 [DBID]
NCGC00024704-01 [DBID]
Tocris-0644 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.18
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 20.73
ACD/KOC (pH 7.4): 267.33
Polar Surface Area: 76 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 242.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-008 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):  275.2
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.844E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.8932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1654
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0447
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 11.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  0.0493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.8989 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.913 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.1
      Log Koc:  2.713 

 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 = 1.736 (BCF = 54.42)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.689E+006  hours   (2.37E+005 days)
    Half-Life from Model Lake : 6.206E+007  hours   (2.586E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0167          0.93         1000       
   Water     14.9            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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