ChemSpider 2D Image | 4-[(Adamantan-1-ylacetyl)amino]-N-(2-phenylethyl)benzamide | C27H32N2O2

4-[(Adamantan-1-ylacetyl)amino]-N-(2-phenylethyl)benzamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID4101292

More details:

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

4-[(Adamantan-1-ylacetyl)amino]-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
4-[(Adamantan-1-ylacetyl)amino]-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
4-{[2-(Adamantan-1-yl)acétyl]amino}-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[4-[[(2-phenylethyl)amino]carbonyl]phenyl]- [ACD/Index Name]
2-adamantanyl-N-{4-[N-(2-phenylethyl)carbamoyl]phenyl}acetamide
4-[(1-adamantylacetyl)amino]-N-(2-phenylethyl)benzamide
4-[[2-(1-adamantyl)acetyl]amino]-N-(2-phenylethyl)benzamide
4-[2-(adamantan-1-yl)acetamido]-N-(2-phenylethyl)benzamide
N-(2-phenylethyl)-4-[(tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]benzamide

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

A3610/0153033 [DBID]
ZINC04694576 [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: 660.7±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 202.7±29.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4251.20
    ACD/KOC (pH 5.5): 13768.36
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4251.20
    ACD/KOC (pH 7.4): 13768.36
    Polar Surface Area: 58 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 350.3±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 9.09E-012 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):  0.0159
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.412E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9684
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9052  (months      )
   Biowin4 (Primary Survey Model) :   3.4405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9461
 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):  1.21E-009 Pa (9.09E-012 mm Hg)
  Log Koa (Koawin est  ): 16.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+003 
       Octanol/air (Koa) model:  5.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6930 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.278E+005
      Log Koc:  5.722 

 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 = 3.972 (BCF = 9377)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.659E+008  hours   (3.608E+007 days)
    Half-Life from Model Lake : 9.446E+009  hours   (3.936E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0448          5.38         1000       
   Water     2.66            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


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