ChemSpider 2D Image | 1-Naphthyl N-benzoylphenylalaninate | C26H21NO3

1-Naphthyl N-benzoylphenylalaninate

  • Molecular FormulaC26H21NO3
  • Average mass395.450 Da
  • Monoisotopic mass395.152130 Da
  • ChemSpider ID115162

More details:

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

1-Naphthyl N-benzoylphenylalaninate [ACD/IUPAC Name]
1-Naphthyl-N-benzoylphenylalaninat [German] [ACD/IUPAC Name]
N-Benzoylphénylalaninate de 1-naphtyle [French] [ACD/IUPAC Name]
Phenylalanine, N-benzoyl-, 1-naphthalenyl ester [ACD/Index Name]
124199-70-8 [RN]
BNPE
DL-Phenylalanine, N-benzoyl-, naphthalenyl ester
N-Benzoyl-DL-phenylalanine naphthyl ester
N-benzoylphenylalanine naphthyl ester
Phenylalanine,N-benzoyl-, naphthalenyl ester (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.9±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5538.96
ACD/KOC (pH 5.5): 16639.41
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5538.94
ACD/KOC (pH 7.4): 16639.36
Polar Surface Area: 55 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 323.5±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  0.04866
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -10.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2545
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0335
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 16.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  3.01E+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 =  38.5811 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.327 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    :  6.432E+005
      Log Koc:  5.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.724E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.982  days   
  Kb Half-Life at pH 7:     169.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.652 (BCF = 4489)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+009  hours   (5.433E+007 days)
    Half-Life from Model Lake : 1.422E+010  hours   (5.926E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0291          6.65         1000       
   Water     4.98            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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