ChemSpider 2D Image | N-[(4-Methoxy-1-naphthyl)methyl]-1-adamantanamine | C22H27NO

N-[(4-Methoxy-1-naphthyl)methyl]-1-adamantanamine

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID2126764

More details:

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

Adamantan-1-yl-(4-methoxy-naphthalen-1-ylmethyl)-amine
N-[(4-Methoxy-1-naphthyl)methyl]-1-adamantanamin [German] [ACD/IUPAC Name]
N-[(4-Methoxy-1-naphthyl)methyl]-1-adamantanamine [ACD/IUPAC Name]
N-[(4-Methoxy-1-naphthyl)methyl]adamantan-1-amine
N-[(4-Méthoxy-1-naphtyl)méthyl]-1-adamantanamine [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-1-amine, N-[(4-methoxy-1-naphthalenyl)methyl]- [ACD/Index Name]
1-adamantyl[(4-methoxy-1-naphthyl)methyl]amine
332107-92-3 [RN]
AC1ME8Y6
adamantanyl[(4-methoxynaphthyl)methyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822369 [DBID]
BAS 01124973 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 200.8±11.2 °C
    Index of Refraction: 1.628
    Molar Refractivity: 99.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 5.47
    ACD/KOC (pH 5.5): 15.65
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 24.53
    ACD/KOC (pH 7.4): 70.17
    Polar Surface Area: 21 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 279.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-006 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):  0.9274
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.5197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2430  (months      )
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2016
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4041
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9034 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.902E+005
      Log Koc:  5.279 

 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 = 3.811 (BCF = 6478)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+005  hours   (5140 days)
    Half-Life from Model Lake : 1.346E+006  hours   (5.608E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0112          1.23         1000       
   Water     3.3             1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 3.89e+003 hr

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