ChemSpider 2D Image | N-(3-Methoxybenzyl)-1-adamantanamine | C18H25NO

N-(3-Methoxybenzyl)-1-adamantanamine

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID2126332

More details:

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

416891-29-7 [RN]
Adamantan-1-yl-(3-methoxy-benzyl)-amine
N-(3-Methoxybenzyl)-1-adamantanamin [German] [ACD/IUPAC Name]
N-(3-Methoxybenzyl)-1-adamantanamine [ACD/IUPAC Name]
N-(3-Méthoxybenzyl)-1-adamantanamine [French] [ACD/IUPAC Name]
N-(3-methoxybenzyl)adamantan-1-amine
N-[(3-methoxyphenyl)methyl]adamantan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, N-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
1-adamantyl(3-methoxybenzyl)amine
MFCD01826459 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822129 [DBID]
BAS 01124750 [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: 390.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 165.5±10.4 °C
    Index of Refraction: 1.577
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.44
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 12.35
    Polar Surface Area: 21 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 246.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-006  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  18.3
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.6878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  0.012 Pa (9.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00894 
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2586 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.643E+004
      Log Koc:  4.216 

 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 = 2.906 (BCF = 805.2)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+004  hours   (461 days)
    Half-Life from Model Lake : 1.208E+005  hours   (5034 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0595          1.77         1000       
   Water     13.7            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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