ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-4-(mesitylcarbonyl)benzamide | C29H35NO2

N-[1-(Adamantan-1-yl)ethyl]-4-(mesitylcarbonyl)benzamide

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID3331521

More details:

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

Benzamide, N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)-4-(2,4,6-trimethylbenzoyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-4-(mesitylcarbonyl)benzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-4-(mesitylcarbonyl)benzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-4-(mésitylcarbonyl)benzamide [French] [ACD/IUPAC Name]
445284-58-2 [RN]
AC1N3TSW
AGN-PC-0L5NBK
AKOS005369169
DQYHLMDNBLKRNE-UHFFFAOYSA-N
MolPort-002-794-857
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252362 [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: 577.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 154.7±26.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.39
    ACD/LogD (pH 5.5): 6.55
    ACD/BCF (pH 5.5): 56388.02
    ACD/KOC (pH 5.5): 87595.35
    ACD/LogD (pH 7.4): 6.55
    ACD/BCF (pH 7.4): 56387.96
    ACD/KOC (pH 7.4): 87595.25
    Polar Surface Area: 46 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 381.5±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-010 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):  0.0003093
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7401
   Biowin2 (Non-Linear Model)     :   0.3004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9930
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  1.26E+005 
   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 =  67.5407 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.900 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    :  1.423E+006
      Log Koc:  6.153 

 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 = 2.633 (BCF = 430)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+008  hours   (1.109E+007 days)
    Half-Life from Model Lake : 2.903E+009  hours   (1.21E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00825         3.8          1000       
   Water     0.678           4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  53.4            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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