ChemSpider 2D Image | N-[4-(Dimethylamino)benzyl]-1-adamantanamine | C19H28N2

N-[4-(Dimethylamino)benzyl]-1-adamantanamine

  • Molecular FormulaC19H28N2
  • Average mass284.439 Da
  • Monoisotopic mass284.225250 Da
  • ChemSpider ID2214986

More details:

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

N-[4-(Dimethylamino)benzyl]-1-adamantanamin [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]-1-adamantanamine [ACD/IUPAC Name]
N-[4-(Diméthylamino)benzyl]-1-adamantanamine [French] [ACD/IUPAC Name]
N-[4-(Dimethylamino)benzyl]adamantan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, N-[[4-(dimethylamino)phenyl]methyl]- [ACD/Index Name]
(3s,5s,7s)-N-(4-(dimethylamino)benzyl)adamantan-1-amine
1-adamantyl[4-(dimethylamino)benzyl]amine
289713-75-3 [RN]
AC1MGULN
Adamantan-1-yl-(4-dimethylamino-benzyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43336764 [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: 412.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 151.7±12.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 4.92
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 1.81
    ACD/KOC (pH 7.4): 7.93
    Polar Surface Area: 15 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 262.6±5.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-006  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  12.75
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3768
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1281  (months      )
   Biowin4 (Primary Survey Model) :   3.0392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5456
 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):  0.00663 Pa (4.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000453 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.5244 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.237 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.032 

 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 = 2.980 (BCF = 955.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+004  hours   (1758 days)
    Half-Life from Model Lake : 4.605E+005  hours   (1.919E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0172          0.875        1000       
   Water     9.81            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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