ChemSpider 2D Image | 4-Methylphenyl (2-naphthyloxy)acetate | C19H16O3

4-Methylphenyl (2-naphthyloxy)acetate

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID588390

More details:

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

(2-Naphtyloxy)acétate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl (2-naphthyloxy)acetate [ACD/IUPAC Name]
4-Methylphenyl-(2-naphthyloxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-naphthalenyloxy)-, 4-methylphenyl ester [ACD/Index Name]
(4-methylphenyl) 2-naphthalen-2-yloxyacetate
(Naphthalen-2-yloxy)-acetic acid p-tolyl ester
4-methylphenyl (naphthalen-2-yloxy)acetate
4-methylphenyl 2-(2-naphthyloxy)acetate
4-METHYLPHENYL 2-(NAPHTHALEN-2-YLOXY)ACETATE
98155-69-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40887295 [DBID]
TimTec1_003927 [DBID]
ZINC00038466 [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: 470.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 202.3±18.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2722.36
    ACD/KOC (pH 5.5): 10007.59
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2722.36
    ACD/KOC (pH 7.4): 10007.59
    Polar Surface Area: 36 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 245.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1.754
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.860E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.4784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2096
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.000995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.0738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6411 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.305E+004
      Log Koc:  4.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.037E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.339  hours  
  Kb Half-Life at pH 7:       2.641  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.807 (BCF = 641.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4680  hours   (195 days)
    Half-Life from Model Lake : 5.119E+004  hours   (2133 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0471          1.25         1000       
   Water     14.8            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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