ChemSpider 2D Image | 4-(1-adamantyloxy)aniline | C16H21NO

4-(1-adamantyloxy)aniline

  • Molecular FormulaC16H21NO
  • Average mass243.344 Da
  • Monoisotopic mass243.162308 Da
  • ChemSpider ID5621650

More details:

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

4-(1-adamantyloxy)aniline
4-(Adamantan-1-yloxy)anilin [German] [ACD/IUPAC Name]
4-(Adamantan-1-yloxy)aniline [ACD/IUPAC Name]
4-(Adamantan-1-yloxy)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(tricyclo[3.3.1.13,7]dec-1-yloxy)- [ACD/Index Name]
4-(tricyclo[3.3.1.13,7]dec-1-yloxy)aniline
4-adamantanyloxyphenylamine

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

ZINC04575173 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 192.5±13.6 °C
Index of Refraction: 1.623
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 185.58
ACD/KOC (pH 5.5): 1305.23
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 275.92
ACD/KOC (pH 7.4): 1940.68
Polar Surface Area: 35 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 206.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  6.361
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3459
   Biowin2 (Non-Linear Model)     :   0.1384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5814
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2470 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6808
      Log Koc:  3.833 

 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 = 2.552 (BCF = 356.7)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8537  hours   (355.7 days)
    Half-Life from Model Lake : 9.327E+004  hours   (3886 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.079           2.13         1000       
   Water     15.8            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  6.24            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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