ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone | C19H25ClN2OS

[4-(Adamantan-1-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone

  • Molecular FormulaC19H25ClN2OS
  • Average mass364.933 Da
  • Monoisotopic mass364.137604 Da
  • ChemSpider ID4972539

More details:

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

[4-(Adamantan-1-yl)-1-piperazinyl](5-chlor-2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-piperazinyl](5-chloro-2-thienyl)methanone [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-pipérazinyl](5-chloro-2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)piperazin-1-yl](5-chloro-2-thienyl)methanone
Methanone, (5-chloro-2-thienyl)(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)- [ACD/Index Name]
(4-Adamantan-1-yl-piperazin-1-yl)-(5-chloro-thiophen-2-yl)-methanone
(5-chlorothiophen-2-yl)[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]methanone
[4-(1-adamantyl)piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
1-(1-adamantyl)-4-[(5-chloro-2-thienyl)carbonyl]piperazine
886630-94-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 8.14
    ACD/KOC (pH 5.5): 45.85
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 305.92
    ACD/KOC (pH 7.4): 1723.38
    Polar Surface Area: 52 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 274.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  6.343
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2123
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8158
 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):  3.87E-005 Pa (2.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.737 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2082 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.898E+004
      Log Koc:  4.278 

 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 = 1.914 (BCF = 82.03)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.164E+008  hours   (3.402E+007 days)
    Half-Life from Model Lake : 8.906E+009  hours   (3.711E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.25e-005       1.87         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement