ChemSpider 2D Image | 2726 | C10H16O2

2726

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID7845

More details:






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

111-80-8 [RN]
203-909-2 [EINECS]
2726
2-Nonynoate de méthyle [French] [ACD/IUPAC Name]
2-Nonynoic acid, methyl ester [ACD/Index Name]
Methyl 2-nonynoate [ACD/IUPAC Name]
methyl non-2-ynoate
Methyl-2-noninoat [German] [ACD/IUPAC Name]
MFCD00009547 [MDL number]
RB3450000
More...

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

8RN66UR57V [DBID]
AI3-35983 [DBID]
BRN 1759870 [DBID]
FEMA No. 2726 [DBID]
NSC 72102 [DBID]
NSC72102 [DBID]
W272604_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1200 (estimated with error: 47) NIST Spectra mainlib_237564, replib_35957, replib_109542
    • Retention Index (Normal Alkane):

      1310 (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: 3 K/min; Start T: 100 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768., 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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1311 (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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768., 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: 5 K/min; Start T: 60 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1312 (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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1321 (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: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111808; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) 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: 233.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 100.6±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.37
ACD/KOC (pH 5.5): 1875.30
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.37
ACD/KOC (pH 7.4): 1875.30
Polar Surface Area: 26 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 180.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0749  (Modified Grain method)
    BP  (exp database):  121 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.0972 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):  142.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -2.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9501
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8033
   Biowin6 (MITI Non-Linear Model):   0.9090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6610
 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):  13 Pa (0.0972 mm Hg)
  Log Koa (Koawin est  ): 5.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  5.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-006 
       Mackay model           :  1.85E-005 
       Octanol/air (Koa) model:  4.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3717 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.910  days   
  Kb Half-Life at pH 7:     159.104  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.683 (BCF = 48.25)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.991  hours
    Half-Life from Model Lake :        185  hours   (7.709 days)

 Removal In Wastewater Treatment:
    Total removal:              12.38  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.28  percent
    Total to Air:                5.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.75            15.7         1000       
   Water     24.5            208          1000       
   Soil      72.4            416          1000       
   Sediment  0.364           1.87e+003    0          
     Persistence Time: 266 hr




                    

Click to predict properties on the Chemicalize site






Advertisement