ChemSpider 2D Image | N-[2-(Adamantan-1-yloxy)ethyl]-2-(hexyloxy)benzamide | C25H37NO3

N-[2-(Adamantan-1-yloxy)ethyl]-2-(hexyloxy)benzamide

  • Molecular FormulaC25H37NO3
  • Average mass399.566 Da
  • Monoisotopic mass399.277344 Da
  • ChemSpider ID4463183

More details:

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

Benzamide, 2-(hexyloxy)-N-[2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]- [ACD/Index Name]
N-[2-(Adamantan-1-yloxy)ethyl]-2-(hexyloxy)benzamid [German] [ACD/IUPAC Name]
N-[2-(Adamantan-1-yloxy)ethyl]-2-(hexyloxy)benzamide [ACD/IUPAC Name]
N-[2-(Adamantan-1-yloxy)éthyl]-2-(hexyloxy)benzamide [French] [ACD/IUPAC Name]
2-(hexyloxy)-N-[2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]benzamide
899368-39-9 [RN]
N-(2-adamantanyloxyethyl)(2-hexyloxyphenyl)carboxamide
N-[2-(1-adamantyloxy)ethyl]-2-(hexyloxy)benzamide
N-[2-(1-adamantyloxy)ethyl]-2-hexoxybenzamide

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

A3996/0170275 [DBID]
ZINC04761407 [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: 548.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.7±25.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 115.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24329.63
    ACD/KOC (pH 5.5): 47993.39
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24329.63
    ACD/KOC (pH 7.4): 47993.39
    Polar Surface Area: 48 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 45.1±5.0 dyne/cm
    Molar Volume: 362.3±5.0 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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-011  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  0.00812
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4765
   Biowin2 (Non-Linear Model)     :   0.2622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.1222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3441
 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):  8.57E-007 Pa (6.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8165 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.464E+004
      Log Koc:  4.928 

 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 = 2.830 (BCF = 676.6)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+007  hours   (2.414E+006 days)
    Half-Life from Model Lake : 6.321E+008  hours   (2.634E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0108          2.92         1000       
   Water     2.26            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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