ChemSpider 2D Image | Adamantan-1-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone | C22H30N2O2

Adamantan-1-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID2116642

More details:






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

Adamantan-1-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-methoxyphenyl)piperazin-1-yl]methanone
Adamantan-1-yl-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
Methanone, [4-(2-methoxyphenyl)-1-piperazinyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[4-(2-methoxyphenyl)piperazin-1-yl](tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(1-adamantylcarbonyl)-4-(2-methoxyphenyl)piperazine
1-ADAMANTYL-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHANONE
adamantanyl 4-(2-methoxyphenyl)piperazinyl ketone

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

AG-690/36598034 [DBID]
BAS 01879131 [DBID]
ZINC03880266 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.26
ACD/KOC (pH 5.5): 2589.35
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.41
ACD/KOC (pH 7.4): 2596.60
Polar Surface Area: 33 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 298.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  1.059
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5316
   Biowin2 (Non-Linear Model)     :   0.2628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2300
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5059
 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):  4.04E-005 Pa (3.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0743 
       Octanol/air (Koa) model:  60.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8996 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.265E+004
      Log Koc:  4.630 

 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 = 2.672 (BCF = 470.2)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.632E+008  hours   (1.93E+007 days)
    Half-Life from Model Lake : 5.053E+009  hours   (2.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       5.08e-005       1.27         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement