ChemSpider 2D Image | 1-[2-(Adamantan-1-yl)-2-oxoethyl]-2,3-dimethylpyridinium | C19H26NO

1-[2-(Adamantan-1-yl)-2-oxoethyl]-2,3-dimethylpyridinium

  • Molecular FormulaC19H26NO
  • Average mass284.415 Da
  • Monoisotopic mass284.200897 Da
  • ChemSpider ID7120263

  • Charge - Charge

More details:

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

1-[2-(Adamantan-1-yl)-2-oxoethyl]-2,3-dimethylpyridinium [ACD/IUPAC Name]
1-[2-(Adamantan-1-yl)-2-oxoethyl]-2,3-dimethylpyridinium [German] [ACD/IUPAC Name]
1-[2-(Adamantan-1-yl)-2-oxoéthyl]-2,3-diméthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 2,3-dimethyl-1-(2-oxo-2-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]

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

ZINC07713464 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.10
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.10
Polar Surface Area: 21 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  2.413
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5444
   Biowin2 (Non-Linear Model)     :   0.1138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.1247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3640
   Biowin6 (MITI Non-Linear Model):   0.1173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4956
 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):  0.00484 Pa (3.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0219 
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  0.0911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6672 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.276E+004
      Log Koc:  4.722 

 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 = 2.723 (BCF = 528.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7316  hours   (304.8 days)
    Half-Life from Model Lake : 7.995E+004  hours   (3331 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.147           8.37         1000       
   Water     11              1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  9.64            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement