ChemSpider 2D Image | N-[4-(Adamantan-1-yl)phenyl]-N~2~-(1-naphthylacetyl)-L-alaninamide | C31H34N2O2

N-[4-(Adamantan-1-yl)phenyl]-N2-(1-naphthylacetyl)-L-alaninamide

  • Molecular FormulaC31H34N2O2
  • Average mass466.614 Da
  • Monoisotopic mass466.262024 Da
  • ChemSpider ID10915099

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

1-Naphthaleneacetamide, N-[(1S)-1-methyl-2-oxo-2-[(4-tricyclo[3.3.1.13,7]dec-1-ylphenyl)amino]ethyl]- [ACD/Index Name]
N-[4-(Adamantan-1-yl)phenyl]-N2-(1-naphthylacetyl)-L-alaninamid [German] [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)phenyl]-N2-(1-naphthylacetyl)-L-alaninamide [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)phényl]-N2-[2-(1-naphtyl)acétyl]-L-alaninamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 732.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 214.1±33.0 °C
Index of Refraction: 1.658
Molar Refractivity: 140.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35341.50
ACD/KOC (pH 5.5): 62696.75
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35341.77
ACD/KOC (pH 7.4): 62697.23
Polar Surface Area: 58 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 382.1±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-013 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):  0.003376
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -10.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8164
   Biowin2 (Non-Linear Model)     :   0.6500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7726  (months      )
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2151
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6526
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 16.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  2.25E+004 
   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 = 100.5733 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 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    :  1.329E+007
      Log Koc:  7.124 

 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 = 4.295 (BCF = 1.971e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+009  hours   (6.388E+007 days)
    Half-Life from Model Lake : 1.672E+010  hours   (6.968E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0241          2.55         1000       
   Water     1.93            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.2            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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