ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone | C24H34N2O4

[4-(Adamantan-1-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC24H34N2O4
  • Average mass414.538 Da
  • Monoisotopic mass414.251862 Da
  • ChemSpider ID508869

More details:

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

(4-Adamantan-1-yl-piperazin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
[4-(Adamantan-1-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-pipérazinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)piperazin-1-yl](3,4,5-trimethoxyphenyl)methanone
Methanone, (4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl](3,4,5-trimethoxyphenyl)methanone
1-(1-adamantyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
4-adamantanylpiperazinyl 3,4,5-trimethoxyphenyl ketone

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

A2717/0115497 [DBID]
BAS 04427989 [DBID]
EU-0019538 [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: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 21.61
ACD/KOC (pH 5.5): 147.26
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 265.19
ACD/KOC (pH 7.4): 1807.21
Polar Surface Area: 51 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 345.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  20.46
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4262
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1182
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  2.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.0546 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.572E+004
      Log Koc:  4.553 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+012  hours   (7.055E+010 days)
    Half-Life from Model Lake : 1.847E+013  hours   (7.697E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.4e-007        1.17         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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