ChemSpider 2D Image | MFCD00038344 | C12H22O2

MFCD00038344

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID55339

More details:






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

2-Propenyl nonanoate
231-334-7 [EINECS]
7493-72-3 [RN]
Allyl nonanoate [ACD/IUPAC Name]
Allyl-nonanoat [German] [ACD/IUPAC Name]
MFCD00038344
Nonanoate d'allyle [French] [ACD/IUPAC Name]
Nonanoic acid, 2-propen-1-yl ester [ACD/Index Name]
Nonanoic acid, allyl ester (8CI)
prop-2-en-1-yl nonanoate
More...

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

2036 [DBID]
GKV2G6HUKE [DBID]
AI3-36010 [DBID]
FEMA No. 2036 [DBID]
NCGC00091200-01 [DBID]
NSC 20974 [DBID]
NSC20974 [DBID]
UNII:GKV2G6HUKE [DBID]
UNII-GKV2G6HUKE [DBID]
W203602_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 47) NIST Spectra mainlib_118226, replib_234681
    • Retention Index (Normal Alkane):

      1365 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7493723; 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
      1355 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 7493723; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1610 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 7493723; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) 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: 253.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 102.5±14.5 °C
Index of Refraction: 1.438
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2690.28
ACD/KOC (pH 5.5): 9923.03
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2690.28
ACD/KOC (pH 7.4): 9923.03
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.033  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.709
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-003  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8802
   Biowin6 (MITI Non-Linear Model):   0.9420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5980
 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):  4.27 Pa (0.032 mm Hg)
  Log Koa (Koawin est  ): 5.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-005 
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5319 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.171E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.171  days   
  Kb Half-Life at pH 7:       2.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.886 (BCF = 76.84)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.893  hours
    Half-Life from Model Lake :      138.7  hours   (5.78 days)

 Removal In Wastewater Treatment:
    Total removal:              73.83  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    56.67  percent
    Total to Air:               16.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.774           5.38         1000       
   Water     14.5            360          1000       
   Soil      76.8            720          1000       
   Sediment  7.9             3.24e+003    0          
     Persistence Time: 443 hr




                    

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