ChemSpider 2D Image | 1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine | C24H36N6

1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine

  • Molecular FormulaC24H36N6
  • Average mass408.583 Da
  • Monoisotopic mass408.300140 Da
  • ChemSpider ID2459682

More details:

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

1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(4-methylphenyl)methyl]-4-cyclopentylpiperazin [German] [ACD/IUPAC Name]
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(4-methylphenyl)methyl]-4-cyclopentylpiperazine [ACD/IUPAC Name]
1-[(1-Cyclohexyl-1H-tétrazol-5-yl)(4-méthylphényl)méthyl]-4-cyclopentylpipérazine [French] [ACD/IUPAC Name]
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine
Piperazine, 1-[(1-cyclohexyl-1H-tetrazol-5-yl)(4-methylphenyl)methyl]-4-cyclopentyl- [ACD/Index Name]

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

ASN 05550952 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 20.98
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 162.51
ACD/KOC (pH 7.4): 983.50
Polar Surface Area: 50 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 321.8±7.0 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  3.709
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  529.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1972
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3272
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5153
 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-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3638 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+007
      Log Koc:  7.046 

 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 = 2.791 (BCF = 617.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+009  hours   (1.072E+008 days)
    Half-Life from Model Lake : 2.807E+010  hours   (1.169E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       7.21e-005       1.11         1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.82            3.89e+004    0          
     Persistence Time: 8.57e+003 hr

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