ChemSpider 2D Image | 4-Methoxyphenyl (2-naphthyloxy)acetate | C19H16O4

4-Methoxyphenyl (2-naphthyloxy)acetate

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID730643

More details:

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

(2-Naphtyloxy)acétate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxyphenyl (2-naphthyloxy)acetate [ACD/IUPAC Name]
4-Methoxyphenyl-(2-naphthyloxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-naphthalenyloxy)-, 4-methoxyphenyl ester [ACD/Index Name]
(4-methoxyphenyl) 2-naphthalen-2-yloxyacetate
(Naphthalen-2-yloxy)-acetic acid 4-methoxy-phenyl ester
118734-47-7 [RN]
4-methoxyphenyl (naphthalen-2-yloxy)acetate
4-methoxyphenyl 2-(2-naphthyloxy)acetate
4-METHOXYPHENYL 2-(NAPHTHALEN-2-YLOXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41110600 [DBID]
ZINC00363339 [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: 495.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 220.2±24.6 °C
    Index of Refraction: 1.614
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1077.32
    ACD/KOC (pH 5.5): 5154.10
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1077.32
    ACD/KOC (pH 7.4): 5154.10
    Polar Surface Area: 45 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 253.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-006 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):  3.541
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6693
   Biowin6 (MITI Non-Linear Model):   0.6193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2607
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.00643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.34 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3908 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+004
      Log Koc:  4.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.677E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.116  hours  
  Kb Half-Life at pH 7:       1.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.448 (BCF = 280.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.94E+004  hours   (3725 days)
    Half-Life from Model Lake : 9.754E+005  hours   (4.064E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0352          1.18         1000       
   Water     15.1            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  4.38            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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