ChemSpider 2D Image | 3,5,7-Trimethyl-1-adamantanamine | C13H23N

3,5,7-Trimethyl-1-adamantanamine

  • Molecular FormulaC13H23N
  • Average mass193.328 Da
  • Monoisotopic mass193.183044 Da
  • ChemSpider ID158067

More details:

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

3,5,7-Trimethyl-1-adamantanamin [German] [ACD/IUPAC Name]
3,5,7-Trimethyl-1-adamantanamine [ACD/IUPAC Name]
3,5,7-Triméthyl-1-adamantanamine [French] [ACD/IUPAC Name]
3,5,7-Trimethyl-1-adamantylamine
3,5,7-Trimethyladamantan-1-amine
3,5,7-trimethyltricyclo[3.3.1.13,7]decan-1-amine
42194-25-2 [RN]
Tricyclo[3.3.1.13,7]decan-1-amine, 3,5,7-trimethyl- [ACD/Index Name]
(3,5,7-trimethyl-1-adamantyl)amine
1-Amino-3,5,7-trimethyladamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211744 [DBID]
AIDS-211744 [DBID]
BAS 13800877 [DBID]
D 191 [DBID]
EU-0001554 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 248.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 92.5±9.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.34
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.46
    Polar Surface Area: 26 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 186.0±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) =  3.79
    Log Kow (Exper. database match) =  4.01
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Modified Grain method)
    Subcooled liquid VP: 0.0431 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):  181.3
       log Kow used: 4.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (exp database)
  Log Kaw used:  -3.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0736
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9479  (months      )
   Biowin4 (Primary Survey Model) :   2.9983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.4337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2823
 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):  5.75 Pa (0.0431 mm Hg)
  Log Koa (Koawin est  ): 7.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  3.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  0.000252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9801 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1321
      Log Koc:  3.121 

 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 = 2.388 (BCF = 244.2)
       log Kow used: 4.01 (expkow database)

 Volatilization from Water:
    Henry LC:  1.95E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.17  hours   (1.799 days)
    Half-Life from Model Lake :      587.5  hours   (24.48 days)

 Removal In Wastewater Treatment:
    Total removal:              31.13  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.07  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           8.56         1000       
   Water     12.3            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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