ChemSpider 2D Image | 2-(1-Naphthyl)-2-oxoethyl 4-hydroxy-3,5-dimethoxybenzoate | C21H18O6

2-(1-Naphthyl)-2-oxoethyl 4-hydroxy-3,5-dimethoxybenzoate

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID1606502

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

2-(1-Naphthyl)-2-oxoethyl 4-hydroxy-3,5-dimethoxybenzoate [ACD/IUPAC Name]
2-(1-Naphthyl)-2-oxoethyl-4-hydroxy-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthoxybenzoate de 2-(1-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 2-(1-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
(2-naphthalen-1-yl-2-oxoethyl) 4-hydroxy-3,5-dimethoxybenzoate
2-(naphthalen-1-yl)-2-oxoethyl 4-hydroxy-3,5-dimethoxybenzoate
2-naphthyl-2-oxoethyl 4-hydroxy-3,5-dimethoxybenzoate
868153-56-4 [RN]
AC1M2L4F
AGN-PC-0KCP7W
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02707935 [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: 606.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 217.4±25.0 °C
    Index of Refraction: 1.628
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 377.77
    ACD/KOC (pH 5.5): 2432.09
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 300.79
    ACD/KOC (pH 7.4): 1936.51
    Polar Surface Area: 82 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 283.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  3.664
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   6.58E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1338
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6625
   Biowin6 (MITI Non-Linear Model):   0.4780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5098 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5211
      Log Koc:  3.717 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.172E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.292  days   
  Kb Half-Life at pH 7:     252.919  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.281 (BCF = 19.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.661E+011  hours   (4.025E+010 days)
    Half-Life from Model Lake : 1.054E+013  hours   (4.391E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.82e-006       4.31         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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