ChemSpider 2D Image | N~2~-[4-(Adamantan-1-yl)phenyl]-N-(4-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide | C26H32N2O4S

N2-[4-(Adamantan-1-yl)phenyl]-N-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC26H32N2O4S
  • Average mass468.608 Da
  • Monoisotopic mass468.208282 Da
  • ChemSpider ID2676538

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

Acetamide, N-(4-methoxyphenyl)-2-[(methylsulfonyl)(4-tricyclo[3.3.1.13,7]dec-1-ylphenyl)amino]- [ACD/Index Name]
N-(4-methoxyphenyl)-N2-(methylsulfonyl)-N2-[4-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl]glycinamide
N2-[4-(Adamantan-1-yl)phenyl]-N-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-[4-(Adamantan-1-yl)phenyl]-N-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-[4-(Adamantan-1-yl)phényl]-N-(4-méthoxyphényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-Adamantan-1-yl-phenyl)-methanesulfonyl-amino]-N-(4-methoxy-phenyl)-acetamide
2-[4-(1-adamantyl)(methylsulfonyl)anilino]-N-(4-methoxyphenyl)acetamide
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(4-methoxyphenyl)acetamide
592473-67-1 [RN]
AC1MPDAV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/42063281 [DBID]
ZINC04174238 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 128.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2828.34
    ACD/KOC (pH 5.5): 10284.79
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2828.46
    ACD/KOC (pH 7.4): 10285.22
    Polar Surface Area: 84 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 358.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  0.01547
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.453E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -9.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6826
   Biowin2 (Non-Linear Model)     :   0.3943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.3007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0208
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3863
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.05E+003 
   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 =  53.8584 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.383 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    :  5.44E+005
      Log Koc:  5.736 

 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 = 3.687 (BCF = 4868)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+008  hours   (1.846E+007 days)
    Half-Life from Model Lake : 4.834E+009  hours   (2.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0498          4.77         1000       
   Water     4.05            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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