ChemSpider 2D Image | 1-{6-[2-(2-Methyl-2-propanyl)phenoxy]hexyl}piperidine | C21H35NO

1-{6-[2-(2-Methyl-2-propanyl)phenoxy]hexyl}piperidine

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID1551226

More details:






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

1-{6-[2-(2-Methyl-2-propanyl)phenoxy]hexyl}piperidin [German] [ACD/IUPAC Name]
1-{6-[2-(2-Methyl-2-propanyl)phenoxy]hexyl}piperidine [ACD/IUPAC Name]
1-{6-[2-(2-Méthyl-2-propanyl)phénoxy]hexyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[6-[2-(1,1-dimethylethyl)phenoxy]hexyl]- [ACD/Index Name]
1-[6-(2-tert-butylphenoxy)hexyl]piperidine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 425.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 124.7±29.1 °C
Index of Refraction: 1.501
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 31.54
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 79.61
ACD/KOC (pH 7.4): 173.33
Polar Surface Area: 12 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 336.2±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.1026
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   4.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3391
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9725  (months      )
   Biowin4 (Primary Survey Model) :   3.0253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4596
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8585 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.123E+005
      Log Koc:  5.495 

 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 = 4.802 (BCF = 6.337e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      241.7  hours   (10.07 days)
    Half-Life from Model Lake :       2786  hours   (116.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0183          1.78         1000       
   Water     1.57            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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