ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-2,6-dimethoxybenzamide | C21H29NO3

N-[1-(Adamantan-1-yl)ethyl]-2,6-dimethoxybenzamide

  • Molecular FormulaC21H29NO3
  • Average mass343.460 Da
  • Monoisotopic mass343.214752 Da
  • ChemSpider ID2204004

More details:

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

Benzamide, 2,6-dimethoxy-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-2,6-dimethoxybenzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
2,6-dimethoxy-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]benzamide
N-(1-Adamantan-1-yl-ethyl)-2,6-dimethoxy-benzamide
N-(adamantanylethyl)(2,6-dimethoxyphenyl)carboxamide
N-[1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide

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

AK-968/14004155 [DBID]
MLS000535071 [DBID]
SMR000142508 [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: 480.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±25.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 965.18
    ACD/KOC (pH 5.5): 4764.12
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 965.18
    ACD/KOC (pH 7.4): 4764.12
    Polar Surface Area: 48 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 302.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  0.1862
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0576  (months      )
   Biowin4 (Primary Survey Model) :   3.5584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4059
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0026
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.4184 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.606E+004
      Log Koc:  4.416 

 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 = 3.413 (BCF = 2587)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.298E+007  hours   (1.374E+006 days)
    Half-Life from Model Lake : 3.598E+008  hours   (1.499E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000967        1.09         1000       
   Water     4.82            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


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