ChemSpider 2D Image | 2-(Adamantan-1-ylmethyl)pyridine | C16H21N

2-(Adamantan-1-ylmethyl)pyridine

  • Molecular FormulaC16H21N
  • Average mass227.345 Da
  • Monoisotopic mass227.167404 Da
  • ChemSpider ID508462

More details:

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

2-(Adamantan-1-ylmethyl)pyridin [German] [ACD/IUPAC Name]
2-(Adamantan-1-ylmethyl)pyridine [ACD/IUPAC Name]
2-(Adamantan-1-ylméthyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-(1-adamantylmethyl)-
Pyridine, 2-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
2-(1-Adamantylmethyl)pyridine
2-(adamantanylmethyl)pyridine
2-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)pyridine
2-Adamantan-1-ylmethyl-pyridine

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

A2313/0097603 [DBID]
EU-0006976 [DBID]
ZINC03894113 [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: 328.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 176.5±12.0 °C
Index of Refraction: 1.590
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 408.25
ACD/KOC (pH 5.5): 1893.18
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1173.37
ACD/KOC (pH 7.4): 5441.22
Polar Surface Area: 13 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 205.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000905 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):  40.24
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-005  atm-m3/mole
   Group Method:   9.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3555
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1956  (months      )
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  0.121 Pa (0.000905 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000897 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3767 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+004
      Log Koc:  4.344 

 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 = 3.081 (BCF = 1204)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      972.7  hours   (40.53 days)
    Half-Life from Model Lake : 1.074E+004  hours   (447.4 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           12           1000       
   Water     9.39            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement