ChemSpider 2D Image | 2-(2-Naphthyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate | C22H20O4

2-(2-Naphthyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID742752

More details:






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

2-(2-Naphthyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate [ACD/IUPAC Name]
2-(2-Naphthyl)-2-oxoethyl-3-(4-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(4-Méthoxyphényl)propanoate de 2-(2-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-methoxy-, 2-(2-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
(2-naphthalen-2-yl-2-oxoethyl) 3-(4-methoxyphenyl)propanoate
2-(naphthalen-2-yl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate
667893-23-4 [RN]
AC1LI6RM
AGN-PC-0JWZWI
AKOS001264273
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41967879 [DBID]
ZINC00384559 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 524.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 229.8±24.6 °C
Index of Refraction: 1.606
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3459.32
ACD/KOC (pH 5.5): 11879.66
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3459.32
ACD/KOC (pH 7.4): 11879.66
Polar Surface Area: 53 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 292.8±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  0.6509
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9493
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.2985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3444 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.416E+004
      Log Koc:  4.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.330E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.034  days   
  Kb Half-Life at pH 7:      60.337  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.056 (BCF = 113.7)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+007  hours   (4.464E+005 days)
    Half-Life from Model Lake : 1.169E+008  hours   (4.87E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00587         5.2          1000       
   Water     9.65            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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