ChemSpider 2D Image | N-(1-Naphthyl)-1-adamantanecarboxamide | C21H23NO

N-(1-Naphthyl)-1-adamantanecarboxamide

  • Molecular FormulaC21H23NO
  • Average mass305.413 Da
  • Monoisotopic mass305.177979 Da
  • ChemSpider ID508554

More details:

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

N-(1-Naphthyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(1-Naphthyl)adamantane-1-carboxamide
N-(1-Naphtyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-1-naphthalenyl- [ACD/Index Name]
(3r,5r,7r)-N-(naphthalen-1-yl)adamantane-1-carboxamide
121768-37-4 [RN]
1-Adamantanecarboxamide, N-(1-naphthyl)-
Adamantane-1-carboxamide, N-(1-naphthyl)-
Adamantane-1-carboxylic acid naphthalen-1-ylamide
More...

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

A1089/0051146 [DBID]
ChemDiv3_001105 [DBID]
EU-0069698 [DBID]
ZINC04278916 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2578 (estimated with error: 174) NIST Spectra mainlib_307473, replib_261407

    • Retention Index (Linear):

      2941 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 121768374; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 318.7±6.5 °C
Index of Refraction: 1.684
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3352.56
ACD/KOC (pH 5.5): 11616.04
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3352.59
ACD/KOC (pH 7.4): 11616.15
Polar Surface Area: 29 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 246.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 9.41E-008 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):  0.3125
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.4109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3358
 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):  1.25E-005 Pa (9.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0584 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.977E+005
      Log Koc:  5.777 

 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 = 3.414 (BCF = 2593)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+006  hours   (6.45E+004 days)
    Half-Life from Model Lake : 1.689E+007  hours   (7.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0215          1.55         1000       
   Water     7.5             900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  35              8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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