ChemSpider 2D Image | [4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl](1-naphthyl)methanone | C22H26N2O

[4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl](1-naphthyl)methanone

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID567339

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

(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-naphthalen-1-yl-methanone
[4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl](1-naphthyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Cyclohexen-1-ylmethyl)-1-piperazinyl](1-naphthyl)methanone [ACD/IUPAC Name]
[4-(3-Cyclohexén-1-ylméthyl)-1-pipérazinyl](1-naphtyl)méthanone [French] [ACD/IUPAC Name]
[4-(Cyclohex-3-en-1-ylmethyl)piperazin-1-yl](1-naphthyl)methanone
1-(CYCLOHEX-3-EN-1-YLMETHYL)-4-(NAPHTHALENE-1-CARBONYL)PIPERAZINE
1-[(CYCLOHEX-3-EN-1-YL)METHYL]-4-(NAPHTHALENE-1-CARBONYL)PIPERAZINE
Methanone, [4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]-1-naphthalenyl- [ACD/Index Name]
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl](naphthalen-1-yl)methanone
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050202 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 219.7±20.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 52.37
    ACD/KOC (pH 5.5): 322.65
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 404.30
    ACD/KOC (pH 7.4): 2490.89
    Polar Surface Area: 24 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 293.1±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  2.752
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.2189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3964
 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):  1.16E-005 Pa (8.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8835 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.227E+005
      Log Koc:  5.348 

 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 = 2.407 (BCF = 255.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+009  hours   (6.949E+007 days)
    Half-Life from Model Lake : 1.819E+010  hours   (7.581E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.35e-005       0.654        1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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