ChemSpider 2D Image | N-(2-Methoxybenzyl)-1-adamantanecarboxamide | C19H25NO2

N-(2-Methoxybenzyl)-1-adamantanecarboxamide

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID2118580

More details:

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

N-(2-Methoxybenzyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[(2-methoxyphenyl)methyl]- [ACD/Index Name]
360567-92-6 [RN]
Adamantane-1-carboxylic acid 2-methoxy-benzylamide
adamantanyl-N-[(2-methoxyphenyl)methyl]carboxamide
N-(2-methoxybenzyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide

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

A0779/0036459 [DBID]
ZINC04412664 [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: 490.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±22.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 304.20
    ACD/KOC (pH 5.5): 2084.72
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 304.20
    ACD/KOC (pH 7.4): 2084.72
    Polar Surface Area: 38 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 259.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  3.471
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7631
   Biowin2 (Non-Linear Model)     :   0.8780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2130  (months      )
   Biowin4 (Primary Survey Model) :   3.5449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9584
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8683 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.309E+004
      Log Koc:  4.725 

 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 = 2.503 (BCF = 318.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.854E+006  hours   (3.272E+005 days)
    Half-Life from Model Lake : 8.567E+007  hours   (3.57E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00147         3.96         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.69            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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