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Search term: MF = 'C_{17}H_{32}N_{2}'
ChemSpider 2D Image | N-(Adamantan-2-yl)-N',N'-diethyl-N-methyl-1,2-ethanediamine | C17H32N2

N-(Adamantan-2-yl)-N',N'-diethyl-N-methyl-1,2-ethanediamine

  • Molecular FormulaC17H32N2
  • Average mass264.449 Da
  • Monoisotopic mass264.256561 Da
  • ChemSpider ID649171

More details:

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

1,2-Ethanediamine, N1,N1-diethyl-N2-methyl-N2-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)-N',N'-diethyl-N-methyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-N',N'-diethyl-N-methyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(Adamantan-2-yl)-N',N'-diéthyl-N-méthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
2-adamantyl[2-(diethylamino)ethyl]methylamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 134.9±6.8 °C
Index of Refraction: 1.525
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 6.04
Polar Surface Area: 6 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 268.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.000647 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):  125.7
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2111
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1052  (months      )
   Biowin4 (Primary Survey Model) :   2.8902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8512
 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):  0.0863 Pa (0.000647 mm Hg)
  Log Koa (Koawin est  ): 9.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  0.000726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.0549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1411 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.191E+004
      Log Koc:  4.076 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.048E+004  hours   (853.2 days)
    Half-Life from Model Lake : 2.235E+005  hours   (9314 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0292          1.16         1000       
   Water     13.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.15            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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