ChemSpider 2D Image | N-[1-(Adamantan-1-yl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide | C26H29FN2O2

N-[1-(Adamantan-1-yl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide

  • Molecular FormulaC26H29FN2O2
  • Average mass420.519 Da
  • Monoisotopic mass420.221313 Da
  • ChemSpider ID2157038

More details:

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

N-[1-(Adamantan-1-yl)-2-(benzylamino)-2-oxoethyl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-2-(benzylamino)-2-oxoéthyl]-4-fluorobenzamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, α-[(4-fluorobenzoyl)amino]-N-(phenylmethyl)- [ACD/Index Name]
N-[1-(1-adamantyl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide

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

BIM-0042264.P001 [DBID]
CBMicro_042251 [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: 649.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.6±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2343.14
ACD/KOC (pH 5.5): 8988.71
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2343.12
ACD/KOC (pH 7.4): 8988.65
Polar Surface Area: 58 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 341.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.1072
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1018
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0495
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 14.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  100 
   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 =  48.5471 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.644 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    :  2.198E+006
      Log Koc:  6.342 

 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 = 3.202 (BCF = 1594)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.106E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0285          5.29         1000       
   Water     3.78            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  21.4            3.89e+004    0          
     Persistence Time: 6.57e+003 hr

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