ChemSpider 2D Image | Ethyl 9,9-diethoxynonanoate | C15H30O4

Ethyl 9,9-diethoxynonanoate

  • Molecular FormulaC15H30O4
  • Average mass274.396 Da
  • Monoisotopic mass274.214417 Da
  • ChemSpider ID494308

More details:

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

9,9-Diéthoxynonanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 9,9-diethoxynonanoate [ACD/IUPAC Name]
Ethyl-9,9-diethoxynonanoat [German] [ACD/IUPAC Name]
Nonanoic acid, 9,9-diethoxy-, ethyl ester [ACD/Index Name]
74987-89-6 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1767 (estimated with error: 89) NIST Spectra mainlib_58120

    • Retention Index (Normal Alkane):

      1751 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 74987896; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 136.7±25.2 °C
Index of Refraction: 1.438
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.00
ACD/KOC (pH 5.5): 3750.61
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.00
ACD/KOC (pH 7.4): 3750.61
Polar Surface Area: 45 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 292.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.000767 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):  4.616
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.558E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0964
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6872
   Biowin6 (MITI Non-Linear Model):   0.7482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3488
 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):  0.102 Pa (0.000767 mm Hg)
  Log Koa (Koawin est  ): 8.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  4.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5764 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50
      Log Koc:  1.699 

 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 = 1.521 (BCF = 33.19)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      474.8  hours   (19.78 days)
    Half-Life from Model Lake :       5318  hours   (221.6 days)

 Removal In Wastewater Treatment:
    Total removal:              38.95  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.49  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           8.13         1000       
   Water     16.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  5.88            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement