ChemSpider 2D Image | UD3391000 | C11H20O2

UD3391000

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID145252

More details:






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

249-707-8 [EINECS]
29590-42-9 [RN]
2-Propenoic acid, 6-methylheptyl ester [ACD/Index Name]
6-Methylheptyl acrylate [ACD/IUPAC Name]
6-methylheptyl prop-2-enoate
6-Methylheptyl-acrylat [German] [ACD/IUPAC Name]
Acrylate de 6-méthylheptyle [French] [ACD/IUPAC Name]
Isooctyl acrylate
MFCD00080602
UD3391000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GU1V16S82F [DBID]
UNII:GU1V16S82F [DBID]
437425_ALDRICH [DBID]
AI3-28217 [DBID]
CCRIS 4352 [DBID]
SR440 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1208 (estimated with error: 47) NIST Spectra mainlib_7790
    • Retention Index (Normal Alkane):

      1219 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 54774913; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      1232 (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: 45 C; End T: 280 C; CAS no: 54774913; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11., 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: 45 C; End T: 280 C; End time: 11.4 min; Start time: 2 min; CAS no: 54774913; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629.) NIST Spectra nist ri
      1235 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 54774913; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: D'Arcy, B.R.; Rintoul, G.B.; Rowland, C.Y.; Blackman, A.J., Composition of Australian honey extractives. 1. Norisoprenoids, monoterpenes, and other natural volatiles from blue gum (Eucalyptus leucoxylon) and yellow box (Eucalyptus melliodora) honeys, J. Agric. Food Chem., 45, 1997, 1834-1843.) NIST Spectra nist ri
      1478 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 2C/min =>150C=> 10C/min =>250C; CAS no: 54774913; Active phase: CP-Wax 52CB; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P., Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages, J. Agric. Food Chem., 42(4), 1994, 977-983.) NIST Spectra nist ri
    • Retention Index (Linear):

      1480 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 54774913; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) 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: 227.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 74.7±12.0 °C
Index of Refraction: 1.434
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 813.30
ACD/KOC (pH 5.5): 4214.61
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.30
ACD/KOC (pH 7.4): 4214.61
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 209.1±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.153  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.8
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-004  atm-m3/mole
   Group Method:   6.00E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -1.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7234
   Biowin6 (MITI Non-Linear Model):   0.8610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5923
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 5.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  8.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4161 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.071E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.061  years  
  Kb Half-Life at pH 7:      10.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.451 (BCF = 282.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.71  hours
    Half-Life from Model Lake :      143.4  hours   (5.975 days)

 Removal In Wastewater Treatment:
    Total removal:              45.55  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    31.46  percent
    Total to Air:               13.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            12.2         1000       
   Water     16.6            360          1000       
   Soil      79.2            720          1000       
   Sediment  2.57            3.24e+003    0          
     Persistence Time: 427 hr




                    

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