ChemSpider 2D Image | N-(Adamantan-2-yl)-2-adamantanamine | C20H31N

N-(Adamantan-2-yl)-2-adamantanamine

  • Molecular FormulaC20H31N
  • Average mass285.467 Da
  • Monoisotopic mass285.245636 Da
  • ChemSpider ID2955990

More details:

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

39234-40-7 [RN]
N-(Adamantan-2-yl)-2-adamantanamin [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-adamantanamine [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-adamantanamine [French] [ACD/IUPAC Name]
N-(adamantan-2-yl)adamantan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine, N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
(1S,3S,5S,7S)-N-((1R,2S,5S)-adamantan-2-yl)adamantan-2-amine
di(2-adamantyl)amine
Di-adamantan-2-yl-amine
N-(2-adamantyl)adamantan-2-amine

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

EU-0001594 [DBID]
MFCD02641388 [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: 373.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 176.9±16.4 °C
Index of Refraction: 1.578
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 11.58
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 7.82
ACD/KOC (pH 7.4): 24.89
Polar Surface Area: 12 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 258.5±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 9.18E-005 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):  1.418
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7655
   Biowin2 (Non-Linear Model)     :   0.5162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2077
 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):  0.0122 Pa (9.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.000233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00878 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.0183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6026 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.911E+004
      Log Koc:  4.464 

 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 = 3.835 (BCF = 6837)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.19  hours   (2.133 days)
    Half-Life from Model Lake :      700.1  hours   (29.17 days)

 Removal In Wastewater Treatment:
    Total removal:              91.63  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0343          1.6          1000       
   Water     4.57            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement