ChemSpider 2D Image | 1-Cycloheptyl-4-(1-naphthylmethyl)piperazine | C22H30N2

1-Cycloheptyl-4-(1-naphthylmethyl)piperazine

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID1124941

More details:






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

1-Cycloheptyl-4-(1-naphthylmethyl)piperazin [German] [ACD/IUPAC Name]
1-Cycloheptyl-4-(1-naphthylmethyl)piperazine [ACD/IUPAC Name]
1-Cycloheptyl-4-(1-naphtylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-cycloheptyl-4-(1-naphthalenylmethyl)- [ACD/Index Name]
1-cycloheptyl-4-(naphthalen-1-ylmethyl)piperazine
1-CYCLOHEPTYL-4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZINE
1-Cycloheptyl-4-naphthalen-1-ylmethyl-piperazine
428847-57-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 463.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 208.9±11.0 °C
Index of Refraction: 1.605
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 22.39
ACD/KOC (pH 5.5): 75.52
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1097.24
ACD/KOC (pH 7.4): 3701.32
Polar Surface Area: 6 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 298.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-008  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  2.924
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1835
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9769  (months      )
   Biowin4 (Primary Survey Model) :   2.8065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2054
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1497
 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):  0.000126 Pa (9.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.8691 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.223 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.216E+005
      Log Koc:  5.507 

 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 = 3.356 (BCF = 2271)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.205E+006  hours   (2.169E+005 days)
    Half-Life from Model Lake : 5.678E+007  hours   (2.366E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00138         0.941        1000       
   Water     5.19            1.44e+003    1000       
   Soil      66.7            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 3.73e+003 hr




                    

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