ChemSpider 2D Image | Methyl adamantan-1-yl[(diphenylacetyl)amino]acetate | C27H31NO3

Methyl adamantan-1-yl[(diphenylacetyl)amino]acetate

  • Molecular FormulaC27H31NO3
  • Average mass417.540 Da
  • Monoisotopic mass417.230408 Da
  • ChemSpider ID2111838

More details:

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

Adamantan-1-yl[(2,2-diphénylacétyl)amino]acétate de méthyle [French] [ACD/IUPAC Name]
Methyl adamantan-1-yl[(diphenylacetyl)amino]acetate [ACD/IUPAC Name]
Methyl-adamantan-1-yl[(diphenylacetyl)amino]acetat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[(2,2-diphenylacetyl)amino]-, methyl ester [ACD/Index Name]
352345-59-6 [RN]
AC1MDBZV
AGN-PC-0KLW32
AKOS001601823
AKOS016319723
F0102-0078
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/34262062 [DBID]
EU-0001610 [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: 583.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6842.05
    ACD/KOC (pH 5.5): 19356.09
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6842.05
    ACD/KOC (pH 7.4): 19356.06
    Polar Surface Area: 55 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 353.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.01279
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0600
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3406
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  800 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7659 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.486E+006
      Log Koc:  6.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.052 (BCF = 1.126e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+008  hours   (4.491E+006 days)
    Half-Life from Model Lake : 1.176E+009  hours   (4.899E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0182          6.62         1000       
   Water     2.17            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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