ChemSpider 2D Image | Ethyl 7-(2-naphthyl)-7-oxoheptanoate | C19H22O3

Ethyl 7-(2-naphthyl)-7-oxoheptanoate

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID9198083

More details:

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

2-Naphthaleneheptanoic acid, ζ-oxo-, ethyl ester [ACD/Index Name]
7-(2-Naphtyl)-7-oxoheptanoate d'éthyle [French] [ACD/IUPAC Name]
898752-82-4 [RN]
Ethyl 7-(2-naphthyl)-7-oxoheptanoate [ACD/IUPAC Name]
Ethyl-7-(2-naphthyl)-7-oxoheptanoat [German] [ACD/IUPAC Name]
ETHYL 7-(NAPHTHALEN-2-YL)-7-OXOHEPTANOATE
ETHYL7-(2-NAPHTHYL)-7-OXOHEPTANOATE
MFCD01311641 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 193.5±24.0 °C
Index of Refraction: 1.558
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1323.98
ACD/KOC (pH 5.5): 5973.69
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1323.98
ACD/KOC (pH 7.4): 5973.69
Polar Surface Area: 43 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 274.1±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-007  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  0.9127
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-009  atm-m3/mole
   Group Method:   1.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6404
   Biowin6 (MITI Non-Linear Model):   0.6522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0244
 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):  0.000609 Pa (4.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8763 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5723
      Log Koc:  3.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.191 (BCF = 155.3)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.401E+005  hours   (2.667E+004 days)
    Half-Life from Model Lake : 6.983E+006  hours   (2.91E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0116          8.59         1000       
   Water     8.99            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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