ChemSpider 2D Image | 1-Isopropyl-4-(2-naphthylmethyl)piperazine | C18H24N2

1-Isopropyl-4-(2-naphthylmethyl)piperazine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID688315

More details:

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

1-[(NAPHTHALEN-2-YL)METHYL]-4-(PROPAN-2-YL)PIPERAZINE
1-Isopropyl-4-(2-naphthylmethyl)piperazin [German] [ACD/IUPAC Name]
1-Isopropyl-4-(2-naphthylmethyl)piperazine [ACD/IUPAC Name]
1-Isopropyl-4-(2-naphtylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-ISOPROPYL-4-(NAPHTHALEN-2-YLMETHYL)PIPERAZINE
1-Isopropyl-4-naphthalen-2-ylmethyl-piperazine
Piperazine, 1-(1-methylethyl)-4-(2-naphthalenylmethyl)- [ACD/Index Name]
1-(naphthalen-2-ylmethyl)-4-(propan-2-yl)piperazine
1-(naphthalen-2-ylmethyl)-4-propan-2-ylpiperazine
423748-83-8 [RN]

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

BAS 03050803 [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: 391.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 174.0±10.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 7.18
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 51.98
    ACD/KOC (pH 7.4): 368.68
    Polar Surface Area: 6 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 253.1±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-005 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):  229.9
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2092
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0964  (months      )
   Biowin4 (Primary Survey Model) :   2.8845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2251
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7940
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4716 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.114E+005
      Log Koc:  5.047 

 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 = 1.930 (BCF = 85.16)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.525E+006  hours   (2.719E+005 days)
    Half-Life from Model Lake : 7.118E+007  hours   (2.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.00072         1            1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.667           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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