ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(4-benzoylphenyl)acetamide | C25H27NO2

2-(Adamantan-1-yl)-N-(4-benzoylphenyl)acetamide

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID4101290

More details:

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

2-(Adamantan-1-yl)-N-(4-benzoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-benzoylphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-benzoylphényl)acétamide [French] [ACD/IUPAC Name]
N-(4-benzoylphenyl)-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(4-benzoylphenyl)- [ACD/Index Name]
2-(1-adamantyl)-N-(4-benzoylphenyl)acetamide
2-adamantanyl-N-[4-(phenylcarbonyl)phenyl]acetamide
696636-57-4 [RN]
Acetamide, 2-(adamantan-1-yl)-N-(4-benzoylphenyl)-
N-[4-(phenylcarbonyl)phenyl]-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide

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

A3610/0153029 [DBID]
ZINC04694573 [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: 578.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 186.2±25.5 °C
Index of Refraction: 1.629
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6984.11
ACD/KOC (pH 5.5): 19642.91
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6984.11
ACD/KOC (pH 7.4): 19642.91
Polar Surface Area: 46 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 310.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.98E-009 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):  0.04852
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -9.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7309
   Biowin2 (Non-Linear Model)     :   0.5048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1070  (months      )
   Biowin4 (Primary Survey Model) :   3.3435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6743
 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):  3.97E-007 Pa (2.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2664 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+005
      Log Koc:  5.010 

 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 = 2.935 (BCF = 861.2)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.492E+008  hours   (1.455E+007 days)
    Half-Life from Model Lake :  3.81E+009  hours   (1.587E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00387         7.72         1000       
   Water     2.95            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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