ChemSpider 2D Image | N-(2-Phenylethyl)-1-adamantanecarboxamide | C19H25NO

N-(2-Phenylethyl)-1-adamantanecarboxamide

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID2066925

More details:

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

N-(2-Phenylethyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(2-Phényléthyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(2-Phenylethyl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(2-phenylethyl)- [ACD/Index Name]
42600-80-6 [RN]
adamantanyl-N-(2-phenylethyl)carboxamide
N-(2-phenylethyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(2-phenylethyl)-

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

CBDivE_004301 [DBID]
ZINC03958834 [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: 478.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 291.5±5.3 °C
Index of Refraction: 1.583
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 761.39
ACD/KOC (pH 5.5): 4020.28
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.39
ACD/KOC (pH 7.4): 4020.29
Polar Surface Area: 29 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 251.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  1.917
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4239 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.9112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2537
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0225
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.0773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7146 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+005
      Log Koc:  5.130 

 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 = 2.819 (BCF = 658.6)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+005  hours   (1.421E+004 days)
    Half-Life from Model Lake : 3.721E+006  hours   (1.55E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0287          5.74         1000       
   Water     10.5            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  9.23            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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