ChemSpider 2D Image | 2-(2-Naphthyl)-2-oxoethyl 2-(propionylamino)benzoate | C22H19NO4

2-(2-Naphthyl)-2-oxoethyl 2-(propionylamino)benzoate

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID1025542

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

2-(2-Naphthyl)-2-oxoethyl 2-(propionylamino)benzoate [ACD/IUPAC Name]
2-(2-Naphthyl)-2-oxoethyl-2-(propionylamino)benzoat [German] [ACD/IUPAC Name]
2-(Propionylamino)benzoate de 2-(2-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1-oxopropyl)amino]-, 2-(2-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
(2-naphthalen-2-yl-2-oxoethyl) 2-(propanoylamino)benzoate
2-(2-naphthyl)-2-oxoethyl 2-(propanoylamino)benzoate
2-(naphthalen-2-yl)-2-oxoethyl 2-(propanoylamino)benzoate
2-(NAPHTHALEN-2-YL)-2-OXOETHYL 2-PROPANAMIDOBENZOATE
2-Propionylamino-benzoic acid 2-naphthalen-2-yl-2-oxo-ethyl ester
664974-62-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41676293 [DBID]
MLS000537465 [DBID]
SMR000164224 [DBID]
ZINC00992796 [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: 642.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.3±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1229.45
    ACD/KOC (pH 5.5): 5665.18
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1229.45
    ACD/KOC (pH 7.4): 5665.18
    Polar Surface Area: 72 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 287.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1.282
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9667
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.1762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0292
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  2.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0559 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 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    :  2712
      Log Koc:  3.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.720 (BCF = 52.44)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+011  hours   (9.542E+009 days)
    Half-Life from Model Lake : 2.498E+012  hours   (1.041E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.84e-005       9.85         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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