ChemSpider 2D Image | 5-(Adamantan-1-yl)-2-ethylaniline | C18H25N

5-(Adamantan-1-yl)-2-ethylaniline

  • Molecular FormulaC18H25N
  • Average mass255.398 Da
  • Monoisotopic mass255.198700 Da
  • ChemSpider ID4101110

More details:






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

2-ethyl-5-(tricyclo[3.3.1.13,7]dec-1-yl)aniline
5-(Adamantan-1-yl)-2-ethylanilin [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-ethylaniline [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-éthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-ethyl-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[5-(1-adamantyl)-2-ethylphenyl]amine
[5-(1-adamantyl)-2-ethylphenyl]amine|5-(1-adamantyl)-2-ethylaniline
5-(1-adamantyl)-2-ethylaniline
5-Adamantan-1-yl-2-ethyl-phenylamine
5-adamantanyl-2-ethylphenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3603/0152684 [DBID]
ZINC04628645 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 400.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 205.0±18.2 °C
Index of Refraction: 1.604
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2566.73
ACD/KOC (pH 5.5): 9402.78
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2753.27
ACD/KOC (pH 7.4): 10086.12
Polar Surface Area: 26 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 233.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-006  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.2829
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-006  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.714E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -3.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2629
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2128  (months      )
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8653
 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):  0.0074 Pa (5.55E-005 mm Hg)
  Log Koa (Koawin est  ): 9.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.000955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4098 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.358E+004
      Log Koc:  4.729 

 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 = 3.711 (BCF = 5141)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5672  hours   (236.4 days)
    Half-Life from Model Lake : 6.202E+004  hours   (2584 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0161          1.16         1000       
   Water     4.11            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 3.34e+003 hr




                    

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