ChemSpider 2D Image | 2-[2-(Adamantan-1-yl)-1-piperidinyl]-N,N-dimethylethanamine | C19H34N2

2-[2-(Adamantan-1-yl)-1-piperidinyl]-N,N-dimethylethanamine

  • Molecular FormulaC19H34N2
  • Average mass290.487 Da
  • Monoisotopic mass290.272186 Da
  • ChemSpider ID410800

More details:

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

1-Piperidineethanamine, N,N-dimethyl-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-[2-(Adamantan-1-yl)-1-piperidinyl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[2-(Adamantan-1-yl)-1-piperidinyl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[2-(Adamantan-1-yl)-1-pipéridinyl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
(2-(2-Adamantanylpiperidyl)ethyl)dimethylamine
[2-(2-Adamantan-1-yl-piperidin-1-yl)-ethyl]-dimethyl-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL291709/

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

AIDS051900 [DBID]
AIDS-051900 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 345.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 146.4±6.8 °C
Index of Refraction: 1.542
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 9.73
Polar Surface Area: 6 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 283.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00013 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):  17.38
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0148
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   2.6992  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0926
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7974
 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):  0.0173 Pa (0.00013 mm Hg)
  Log Koa (Koawin est  ): 10.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.00632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00621 
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4251 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.872E+005
      Log Koc:  5.272 

 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 = 2.828 (BCF = 672.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+004  hours   (1152 days)
    Half-Life from Model Lake : 3.017E+005  hours   (1.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0252          1.18         1000       
   Water     10.9            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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