ChemSpider 2D Image | 3-(Aminomethyl)-1-adamantanamine | C11H20N2

3-(Aminomethyl)-1-adamantanamine

  • Molecular FormulaC11H20N2
  • Average mass180.290 Da
  • Monoisotopic mass180.162643 Da
  • ChemSpider ID3351087

More details:

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

3-(Aminomethyl)-1-adamantanamin [German] [ACD/IUPAC Name]
3-(Aminomethyl)-1-adamantanamine [ACD/IUPAC Name]
3-(Aminométhyl)-1-adamantanamine [French] [ACD/IUPAC Name]
3-(Aminomethyl)adamantan-1-amine
Tricyclo[3.3.1.13,7]decane-1-methanamine, 3-amino- [ACD/Index Name]
(3-amino-1-adamantyl)methylamine
251323-81-6 [RN]
3-(aminomethyl)adamantanylamine
AC1N52T1
AG-B-74920
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/25001074 [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: 261.1±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 131.3±17.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): -2.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 161.3±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00263  (Modified Grain method)
    Subcooled liquid VP: 0.00949 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):  3.488e+004
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6015
   Biowin2 (Non-Linear Model)     :   0.3147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.2972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0930
 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):  1.27 Pa (0.00949 mm Hg)
  Log Koa (Koawin est  ): 8.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3825 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  866
      Log Koc:  2.938 

 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 = 0.386 (BCF = 2.434)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.896E+005  hours   (2.873E+004 days)
    Half-Life from Model Lake : 7.523E+006  hours   (3.135E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0128          3.75         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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