ChemSpider 2D Image | 1-[4-(Adamantan-1-yloxy)phenyl]piperidine | C21H29NO

1-[4-(Adamantan-1-yloxy)phenyl]piperidine

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID57960

More details:

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

1-[4-(Adamantan-1-yloxy)phenyl]piperidin [German] [ACD/IUPAC Name]
1-[4-(Adamantan-1-yloxy)phenyl]piperidine [ACD/IUPAC Name]
1-[4-(Adamantan-1-yloxy)phényl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(4-(tricyclo(3.3.1.1(3,7))dec-1-yloxy)phenyl)-
Piperidine, 1-[4-(tricyclo[3.3.1.13,7]dec-1-yloxy)phenyl]- [ACD/Index Name]
1-(4-(adamantan-1-yloxy)phenyl)piperidine
1-[4-(1-adamantyloxy)phenyl]piperidine
56714-70-6 [RN]

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

U 41792 [DBID]
U-41792 [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: 458.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 133.6±26.3 °C
Index of Refraction: 1.591
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3102.82
ACD/KOC (pH 5.5): 8809.35
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6657.33
ACD/KOC (pH 7.4): 18901.09
Polar Surface Area: 12 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 276.0±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.02079
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -3.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9858  (months      )
   Biowin4 (Primary Survey Model) :   3.0340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9785
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.5102 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.962E+004
      Log Koc:  4.952 

 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 = 4.443 (BCF = 2.774e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      181.8  hours   (7.576 days)
    Half-Life from Model Lake :       2131  hours   (88.81 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0152          1.43         1000       
   Water     1.77            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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