ChemSpider 2D Image | 2216 | C15H28O2

2216

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID54986

More details:






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

109-42-2 [RN]
10-Undécénoate de butyle [French] [ACD/IUPAC Name]
10-Undecenoic acid, butyl ester [ACD/Index Name]
203-670-4 [EINECS]
2216
Butyl 10-undecenoate [ACD/IUPAC Name]
Butyl undec-10-enoate
Butyl-10-undecenoat [German] [ACD/IUPAC Name]
MFCD00048776 [MDL number]
YQ2978000
More...

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

O3OKK2UWV6 [DBID]
AI3-05920 [DBID]
BRN 1776569 [DBID]
FEMA No. 2216 [DBID]
NSC 2395 [DBID]
NSC2395 [DBID]
UNII:O3OKK2UWV6 [DBID]
UNII-O3OKK2UWV6 [DBID]
W221600_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1670 (estimated with error: 47) NIST Spectra mainlib_285093, replib_132324
    • Retention Index (Normal Alkane):

      1660 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109422; 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
      1954 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 109422; 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
      1972 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 15 min; CAS no: 109422; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ha, J.K.; Lindsay, R.C., Mass spectra of butyl esters of volatile branched-chain and other fatty acids occurring in milkfat and meat lipids, J. Food Comp. Anal., 2, 1989, 118-131.) 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: 301.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 128.0±15.0 °C
Index of Refraction: 1.444
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11689.11
ACD/KOC (pH 5.5): 28399.24
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11689.11
ACD/KOC (pH 7.4): 28399.24
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 274.7±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00249 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):  0.1556
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -0.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9157
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9033
   Biowin6 (MITI Non-Linear Model):   0.9459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6760
 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):  0.332 Pa (0.00249 mm Hg)
  Log Koa (Koawin est  ): 6.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000326 
       Mackay model           :  0.000722 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8505 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 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): 0.000524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5396
      Log Koc:  3.732 

 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 = 2.520 (BCF = 331.1)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.989  hours
    Half-Life from Model Lake :      151.7  hours   (6.321 days)

 Removal In Wastewater Treatment:
    Total removal:              92.86  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.86  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.303           4.93         1000       
   Water     6.24            360          1000       
   Soil      39.7            720          1000       
   Sediment  53.8            3.24e+003    0          
     Persistence Time: 872 hr




                    

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