ChemSpider 2D Image | N-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3,4,5-trimethoxybenzamide | C24H35NO5

N-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID4459226

More details:

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

Benzamide, N-[1,1-dimethyl-2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yloxy)-2-méthyl-2-propanyl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yloxy)-2-methylpropan-2-yl]-3,4,5-trimethoxybenzamide
3,4,5-trimethoxy-N-[2-methyl-1-(tricyclo[3.3.1.13,7]dec-1-yloxy)propan-2-yl]benzamide
728031-76-3 [RN]
N-(2-adamantanyloxy-tert-butyl)(3,4,5-trimethoxyphenyl)carboxamide
N-[1-(1-adamantyloxy)-2-methylpropan-2-yl]-3,4,5-trimethoxybenzamide
N-[2-(1-adamantyloxy)-1,1-dimethylethyl]-3,4,5-trimethoxybenzamide

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

A3872/0164555 [DBID]
ZINC04727777 [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: 506.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.4±30.1 °C
    Index of Refraction: 1.554
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 335.79
    ACD/KOC (pH 5.5): 2237.51
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 335.79
    ACD/KOC (pH 7.4): 2237.51
    Polar Surface Area: 66 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 357.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-011  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  0.4341
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4394
   Biowin2 (Non-Linear Model)     :   0.4109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5426
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2879
 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):  8.13E-007 Pa (6.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  4.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9321 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.143E+004
      Log Koc:  4.331 

 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 = 2.672 (BCF = 469.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.948E+010  hours   (1.645E+009 days)
    Half-Life from Model Lake : 4.307E+011  hours   (1.795E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       1.06e-005       1.99         1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.2             3.89e+004    0          
     Persistence Time: 8.45e+003 hr

    Click to predict properties on the Chemicalize site


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