ChemSpider 2D Image | N,N,3,5-Tetramethyl-1-adamantanamine | C14H25N

N,N,3,5-Tetramethyl-1-adamantanamine

  • Molecular FormulaC14H25N
  • Average mass207.355 Da
  • Monoisotopic mass207.198700 Da
  • ChemSpider ID4440584

More details:

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

N,N,3,5-Tetramethyl-1-adamantanamin [German] [ACD/IUPAC Name]
N,N,3,5-Tetramethyl-1-adamantanamine [ACD/IUPAC Name]
N,N,3,5-Tétraméthyl-1-adamantanamine [French] [ACD/IUPAC Name]
N,N,3,5-tetramethyltricyclo[3.3.1.13,7]decan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, N,N,3,5-tetramethyl- [ACD/Index Name]
(3,5-Dimethyl-adamantan-1-yl)-dimethyl-amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 95.6±15.3 °C
Index of Refraction: 1.522
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.66
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 10.19
Polar Surface Area: 3 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 211.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Modified Grain method)
    Subcooled liquid VP: 0.0496 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):  152.9
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.211E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -2.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1082
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8498  (months      )
   Biowin4 (Primary Survey Model) :   2.8002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2404
 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):  6.61 Pa (0.0496 mm Hg)
  Log Koa (Koawin est  ): 6.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-007 
       Octanol/air (Koa) model:  8.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  6.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9525 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1568
      Log Koc:  3.195 

 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 = 2.390 (BCF = 245.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.39  hours
    Half-Life from Model Lake :      266.9  hours   (11.12 days)

 Removal In Wastewater Treatment:
    Total removal:              32.58  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.79  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           3.17         1000       
   Water     10.4            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  3.21            1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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