ChemSpider 2D Image | Ethyl 2-{[7-(1H-imidazol-1-yl)-5,6-dihydro-2-naphthalenyl]oxy}-2-methylpropanoate | C19H22N2O3

Ethyl 2-{[7-(1H-imidazol-1-yl)-5,6-dihydro-2-naphthalenyl]oxy}-2-methylpropanoate

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID128863

More details:

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

2-{[7-(1H-Imidazol-1-yl)-5,6-dihydro-2-naphtalényl]oxy}-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[7-(1H-imidazol-1-yl)-5,6-dihydro-2-naphthalenyl]oxy}-2-methylpropanoate [ACD/IUPAC Name]
Ethyl-2-{[7-(1H-imidazol-1-yl)-5,6-dihydro-2-naphthalinyl]oxy}-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[5,6-dihydro-7-(1H-imidazol-1-yl)-2-naphthalenyl]oxy]-2-methyl-, ethyl ester [ACD/Index Name]
108957-94-4 [RN]
89781-84-0 [RN]
Edinom
ethyl 2-((5,6-dihydro-7-(1H-imidazol-1-yl)-2-naphthalenyl)oxy)-2-methylpropanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 485.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 57.07
ACD/KOC (pH 5.5): 283.61
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 782.12
ACD/KOC (pH 7.4): 3886.46
Polar Surface Area: 53 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 281.4±7.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  1.104
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7690
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.2010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4422 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6563
      Log Koc:  3.817 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.808 (BCF = 642.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+005  hours   (1.166E+004 days)
    Half-Life from Model Lake : 3.053E+006  hours   (1.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00575         0.153        1000       
   Water     14.7            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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