ChemSpider 2D Image | 2078 | C14H28O2

2078

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID455934

More details:






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

2078
231-933-3 [EINECS]
3-Methylbutyl nonanoate [ACD/IUPAC Name]
3-Methylbutyl pelargonate
3-Methylbutyl-nonanoat [German] [ACD/IUPAC Name]
7779-70-6 [RN]
Isoamyl nonanoate
Isoamyl pelargonate
Isopentyl pelargonate
IY73YYK1JQ
More...

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

FEMA No. 2078 [DBID]
W207802_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1516 (estimated with error: 47) NIST Spectra mainlib_360664, replib_132174
    • Retention Index (Normal Alkane):

      1533 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7779706; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1527 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 7779706; Active phase: OV-101; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Camciuc, M.; Bessiere, J.M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 48(2), 1998, 311-315.) NIST Spectra nist ri
      1748 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779706; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Bais, H.P.; Dattatreya, B.S.; Ravishankar, G.A., Production of volatile compounds by hairy root cultures of Cichorium intybus L under the influence of fungal elicitors and their analysis using solid-phase micro extraction gas chromatography-mass spectrometry, J. Sci. Food Agric., 83, 2003, 769-774., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779706; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1752 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779706; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Bais, H.P.; Dattatreya, B.S.; Ravishankar, G.A., Production of volatile compounds by hairy root cultures of Cichorium intybus L under the influence of fungal elicitors and their analysis using solid-phase micro extraction gas chromatography-mass spectrometry, J. Sci. Food Agric., 83, 2003, 769-774.) NIST Spectra nist ri
    • Retention Index (Linear):

      1559 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 7779706; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2008 to 2009, 2009.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 265.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 115.0±8.3 °C
Index of Refraction: 1.434
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9300.53
ACD/KOC (pH 5.5): 24112.79
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9300.53
ACD/KOC (pH 7.4): 24112.79
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 263.5±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00852  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4196
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-003  atm-m3/mole
   Group Method:   6.00E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -0.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1330  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7718
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5196
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17 Pa (0.00876 mm Hg)
  Log Koa (Koawin est  ): 6.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  7.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  6.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7094 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2452
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.690 (BCF = 490.1)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.69  hours
    Half-Life from Model Lake :      145.1  hours   (6.048 days)

 Removal In Wastewater Treatment:
    Total removal:              91.99  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    83.99  percent
    Total to Air:                7.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            17.5         1000       
   Water     8.55            360          1000       
   Soil      51.2            720          1000       
   Sediment  39              3.24e+003    0          
     Persistence Time: 674 hr




                    

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