ChemSpider 2D Image | 4-(Adamantan-1-yl)-N,N-dimethylaniline | C18H25N

4-(Adamantan-1-yl)-N,N-dimethylaniline

  • Molecular FormulaC18H25N
  • Average mass255.398 Da
  • Monoisotopic mass255.198700 Da
  • ChemSpider ID2352683

More details:

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

(4-Adamantan-1-yl-phenyl)-dimethyl-amine
4-(Adamantan-1-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(Adamantan-1-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(Adamantan-1-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, N,N-dimethyl-4-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N,N-dimethyl-4-(tricyclo[3.3.1.13,7]dec-1-yl)aniline
(4-adamantanylphenyl)dimethylamine
[4-(1-adamantyl)phenyl]dimethylamine
22947-36-0 [RN]
4-(1-adamantyl)-N,N-dimethylaniline

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

BAS 00285067 [DBID]
ZINC05006163 [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: 372.5±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 151.1±15.0 °C
    Index of Refraction: 1.600
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 2787.83
    ACD/KOC (pH 5.5): 8793.54
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4625.97
    ACD/KOC (pH 7.4): 14591.54
    Polar Surface Area: 3 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 236.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000314 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):  0.2533
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2368
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1678  (months      )
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1245
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7156
 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):  0.0419 Pa (0.000314 mm Hg)
  Log Koa (Koawin est  ): 8.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  3.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00258 
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.8381 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.887E+004
      Log Koc:  4.460 

 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 = 3.754 (BCF = 5679)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.63  hours
    Half-Life from Model Lake :      249.9  hours   (10.41 days)

 Removal In Wastewater Treatment:
    Total removal:              90.98  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.05  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0212          1.16         1000       
   Water     3.6             1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  50.8            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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