ChemSpider 2D Image | 3-Methyl-1-adamantanamine | C11H19N

3-Methyl-1-adamantanamine

  • Molecular FormulaC11H19N
  • Average mass165.275 Da
  • Monoisotopic mass165.151749 Da
  • ChemSpider ID2279372

More details:

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

3-Methyl-1-adamantanamin [German] [ACD/IUPAC Name]
3-Methyl-1-adamantanamine [ACD/IUPAC Name]
3-Méthyl-1-adamantanamine [French] [ACD/IUPAC Name]
3-methyltricyclo[3.3.1.13,7]decan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, 3-methyl- [ACD/Index Name]
1-Amino-3-methyladamantane
33103-93-4 [RN]
3-Methyladamantan-1-amine
3-Methyl-adamantan-1-ylamine
78056-28-7 [RN]
More...

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

AIDS211741 [DBID]
AIDS-211741 [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: 232.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 93.3±9.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.16
    Polar Surface Area: 26 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 156.5±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) =  2.88
    Log Kow (Exper. database match) =  3.01
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.073  (Modified Grain method)
    Subcooled liquid VP: 0.104 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):  1772
       log Kow used: 3.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  822.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.959E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (exp database)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4548
   Biowin2 (Non-Linear Model)     :   0.1578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.3652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3758
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  5.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  4.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8657 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.2
      Log Koc:  2.764 

 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 = 1.618 (BCF = 41.47)
       log Kow used: 3.01 (expkow database)

 Volatilization from Water:
    Henry LC:  1.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.74  hours   (2.906 days)
    Half-Life from Model Lake :      868.6  hours   (36.19 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.63  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           6.96         1000       
   Water     18.9            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.441           8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


    Advertisement