ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-1-adamantanecarboxamide | C24H27NO2

N-[4-(Benzyloxy)phenyl]-1-adamantanecarboxamide

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID508412

More details:

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

N-[4-(Benzyloxy)phenyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
363590-80-1 [RN]
Adamantane-1-carboxylic acid (4-benzyloxy-phenyl)-amide
N-(4-Benzyloxyphenyl)-1-adamantanecarboxamide
N-(4-phenylmethoxyphenyl)adamantane-1-carboxamide
N-[4-(benzyloxy)phenyl]tricyclo[3.3.1.13,7]decane-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_000587 [DBID]
ZINC04011868 [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: 563.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±25.4 °C
Index of Refraction: 1.639
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10433.30
ACD/KOC (pH 5.5): 26180.00
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10433.77
ACD/KOC (pH 7.4): 26181.18
Polar Surface Area: 38 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 297.5±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.04331
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.983E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1378
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3022 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.523E+005
      Log Koc:  5.402 

 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 = 3.886 (BCF = 7684)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+007  hours   (1.436E+006 days)
    Half-Life from Model Lake :  3.76E+008  hours   (1.567E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00833         5.1          1000       
   Water     2.59            1.44e+003    1000       
   Soil      49.2            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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