ChemSpider 2D Image | N-{4-[(3,4,5-Trimethoxybenzoyl)amino]phenyl}-1-adamantanecarboxamide | C27H32N2O5

N-{4-[(3,4,5-Trimethoxybenzoyl)amino]phenyl}-1-adamantanecarboxamide

  • Molecular FormulaC27H32N2O5
  • Average mass464.553 Da
  • Monoisotopic mass464.231110 Da
  • ChemSpider ID2758110

More details:

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

N-{4-[(3,4,5-Trimethoxybenzoyl)amino]phenyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(3,4,5-Trimethoxybenzoyl)amino]phenyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{4-[(3,4,5-Triméthoxybenzoyl)amino]phényl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{4-[(3,4,5-Trimethoxybenzoyl)amino]phenyl}adamantane-1-carboxamide
N-{4-[(3,4,5-trimethoxybenzoyl)amino]phenyl}tricyclo[3.3.1.13,7]decane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]- [ACD/Index Name]
adamantanyl-N-{4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide
N-(4-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}phenyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[4-(3,4,5-trimethoxybenzamido)phenyl]adamantane-1-carboxamide
N-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]adamantane-1-carboxamide

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

A2675/0113993 [DBID]
EU-0053003 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.0±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 130.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 758.57
    ACD/KOC (pH 5.5): 4009.55
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 758.61
    ACD/KOC (pH 7.4): 4009.77
    Polar Surface Area: 86 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 363.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.2171
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00072476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1585
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4429
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5129
 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):  1.33E-010 Pa (1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  2.86E+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 = 123.9636 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 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    :  1.912E+005
      Log Koc:  5.281 

 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 = 2.676 (BCF = 474.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.504E+012  hours   (1.043E+011 days)
    Half-Life from Model Lake : 2.731E+013  hours   (1.138E+012 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       0.00143         2.07         1000       
   Water     3.85            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.37            3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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