ChemSpider 2D Image | Adamantan-1-yl[4-(2-ethoxyphenyl)-1-piperazinyl]methanone | C23H32N2O2

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

  • Molecular FormulaC23H32N2O2
  • Average mass368.512 Da
  • Monoisotopic mass368.246368 Da
  • ChemSpider ID2409394

More details:

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

(Adamantan-1-yl)[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
Adamantan-1-yl[4-(2-ethoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-ethoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-éthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
Adamantan-1-yl-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone
Methanone, [4-(2-ethoxyphenyl)-1-piperazinyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[4-(2-ethoxyphenyl)piperazin-1-yl](tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(adamantane-1-carbonyl)-4-(2-ethoxyphenyl)piperazine
adamantanyl 4-(2-ethoxyphenyl)piperazinyl ketone

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

A2902/0122261 [DBID]
BAS 08748618 [DBID]
ZINC04478352 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 761.49
ACD/KOC (pH 5.5): 4016.93
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 763.94
ACD/KOC (pH 7.4): 4029.86
Polar Surface Area: 33 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 314.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.3312
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5250
   Biowin2 (Non-Linear Model)     :   0.2260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   3.1572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2377
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4799
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2433 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.866E+004
      Log Koc:  4.896 

 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 = 3.050 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.557E+008  hours   (1.482E+007 days)
    Half-Life from Model Lake :  3.88E+009  hours   (1.617E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000109        1.24         1000       
   Water     6.65            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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