1-(1-adamantylcarbonyl)-4-cinnamylpiperazine

Molecular FormulaC₂₄H₃₂N₂O
Average mass364.524 Da
Monoisotopic mass364.251465 Da
ChemSpider ID4656188

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

1-(1-adamantylcarbonyl)-4-cinnamylpiperazine

1-(adamantane-1-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

Adamantan-1-yl{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]

Adamantan-1-yl{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]

Adamantan-1-yl{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]

Adamantan-1-yl{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone

Methanone, [4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]tricyclo[3.3.1.1^3,7]dec-1-yl- [ACD/Index Name]

{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}(tricyclo[3.3.1.1^3,7]dec-1-yl)methanone

1-(1-adamantylcarbonyl)-4-(3-phenyl-2-propen-1-yl)piperazine

1-ADAMANTYL-[4-[(E)-3-PHENYLPROP-2-ENYL]PIPERAZIN-1-YL]METHANONE

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

AG-205/36814037 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	541.2±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	81.9±3.0 kJ/mol
Flash Point:	230.7±22.5 °C
Index of Refraction:	1.615
Molar Refractivity:	110.4±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.73
ACD/LogD (pH 5.5):	3.65
ACD/BCF (pH 5.5):	226.69
ACD/KOC (pH 5.5):	1011.90
ACD/LogD (pH 7.4):	4.41
ACD/BCF (pH 7.4):	1292.12
ACD/KOC (pH 7.4):	5767.81
Polar Surface Area:	24 Å²
Polarizability:	43.8±0.5 10^-24cm³
Surface Tension:	50.2±3.0 dyne/cm
Molar Volume:	316.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.5494
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8945  (months      )
   Biowin4 (Primary Survey Model) :   3.0907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0745
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6027
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2183 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 214.8183 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.622E+006
      Log Koc:  6.210 

 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 = 2.874 (BCF = 748.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+009  hours   (4.612E+007 days)
    Half-Life from Model Lake : 1.207E+010  hours   (5.031E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       4.34e-005       0.948        1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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1-(1-adamantylcarbonyl)-4-cinnamylpiperazine

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