ChemSpider 2D Image | 2-[(3,5-Dimethyladamantan-1-yl)oxy]ethanamine | C14H25NO

2-[(3,5-Dimethyladamantan-1-yl)oxy]ethanamine

  • Molecular FormulaC14H25NO
  • Average mass223.354 Da
  • Monoisotopic mass223.193619 Da
  • ChemSpider ID268600

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

2-[(3,5-dimethyladamantan-1-yl)oxy]ethan-1-amine
2-[(3,5-Dimethyladamantan-1-yl)oxy]ethanamin [German] [ACD/IUPAC Name]
2-[(3,5-Dimethyladamantan-1-yl)oxy]ethanamine [ACD/IUPAC Name]
2-[(3,5-Diméthyladamantan-1-yl)oxy]éthanamine [French] [ACD/IUPAC Name]
2-[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)oxy]ethanamine
887405-40-5 [RN]
Ethanamine, 2-[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)oxy]- [ACD/Index Name]
2-((3,5-Dimethyladamantan-1-yl)oxy)ethanamine
2-(3,5-Dimethyl-adamantan-1-yloxy)-ethylamine
2-(3,5-dimethyladamantanyloxy)ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08445731 [DBID]
NSC193479 [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: 299.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 121.7±13.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 66.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.60
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 10.81
    ACD/KOC (pH 7.4): 74.03
    Polar Surface Area: 35 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 39.5±5.0 dyne/cm
    Molar Volume: 215.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00461 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):  818.2
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  752.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-007  atm-m3/mole
   Group Method:   1.65E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -5.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1041
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0850  (months      )
   Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.2830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0344
 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):  0.615 Pa (0.00461 mm Hg)
  Log Koa (Koawin est  ): 8.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-006 
       Octanol/air (Koa) model:  3.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.00039 
       Octanol/air (Koa) model:  0.00242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6559 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1605
      Log Koc:  3.206 

 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 = 1.657 (BCF = 45.39)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.303E+005  hours   (2.21E+004 days)
    Half-Life from Model Lake : 5.785E+006  hours   (2.411E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00766         3.26         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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