ChemSpider 2D Image | Metaphit | C18H24N2S

Metaphit

  • Molecular FormulaC18H24N2S
  • Average mass300.462 Da
  • Monoisotopic mass300.166016 Da
  • ChemSpider ID102730

More details:






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

1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine
1-[1-(3-Isothiocyanatophenyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(3-Isothiocyanatophenyl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(3-Isothiocyanatophényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Metaphit [Wiki]
Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)-
Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]- [ACD/Index Name]
1-(1-(3-Isothiocyanato)phenyl)cyclohexylpiperidine
1-[1-(3-isothiocyanatophenyl)cyclohexyl]pi-peridine
1-[1-(3-Isothiocyanato-phenyl)-cyclohexyl]-piperidine
More...

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

NCGC00024655-01 [DBID]
nchembio873-comp35 [DBID]
Tocris-0568 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 20 mM in ethanol and to 20 mM in DMSO Tocris Bioscience 0568
      Soluble to 20 mM in ethanol with gentle warming and to 20 mM in DMSO with gentle warming Tocris Bioscience 0568, 568
  • Miscellaneous
    • Bio Activity:

      Acylator of PCP and ? receptors Tocris Bioscience 0568, 568
      Acylator of PCP and ?-receptors. Tocris Bioscience 0568, 568
      Other Pharmacology Tocris Bioscience 568
      Sigma Receptors Tocris Bioscience 568
      Sigma-Related Tocris Bioscience 568

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.1±24.0 °C
Index of Refraction: 1.613
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 21.56
ACD/KOC (pH 5.5): 68.29
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1093.03
ACD/KOC (pH 7.4): 3462.38
Polar Surface Area: 48 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 266.4±7.0 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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-006 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):  0.5987
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -4.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2153
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   2.9728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1549
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3766 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9031
      Log Koc:  3.956 

 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 = 4.094 (BCF = 1.242e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1267  hours   (52.8 days)
    Half-Life from Model Lake : 1.397E+004  hours   (582.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0281          2.53         1000       
   Water     2.4             1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 4.08e+003 hr




                    

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