ChemSpider 2D Image | Ethyl [(1-formyl-2-naphthyl)oxy]acetate | C15H14O4

Ethyl [(1-formyl-2-naphthyl)oxy]acetate

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID645060

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

[(1-Formyl-2-naphtyl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
76322-09-3 [RN]
Acetic acid, 2-[(1-formyl-2-naphthalenyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(1-formyl-2-naphthyl)oxy]acetate [ACD/IUPAC Name]
Ethyl 2-[(1-formyl-2-naphthalenyl)oxy]acetate
Ethyl-[(1-formyl-2-naphthyl)oxy]acetat [German] [ACD/IUPAC Name]
(1-Formyl-naphthalen-2-yloxy)-acetic acid ethyl ester
[76322-09-3] [RN]
acetic acid, [(1-formyl-2-naphthalenyl)oxy]-, ethyl ester
ethyl [(1-formylnaphthalen-2-yl)oxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00170139 [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: 419.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 187.6±21.8 °C
    Index of Refraction: 1.606
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.43
    ACD/KOC (pH 5.5): 753.68
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.43
    ACD/KOC (pH 7.4): 753.68
    Polar Surface Area: 53 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 212.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  58.46
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2153
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0427
   Biowin6 (MITI Non-Linear Model):   0.9601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7083
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5720 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.7
      Log Koc:  2.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.609 (BCF = 40.65)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.408E+005  hours   (2.253E+004 days)
    Half-Life from Model Lake : 5.899E+006  hours   (2.458E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0131          5.4          1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.301           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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