ChemSpider 2D Image | Isobutyl undecylenate | C15H28O2

Isobutyl undecylenate

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID71774

More details:






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

10-Undécénoate d'isobutyle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 2-methylpropyl ester [ACD/Index Name]
226-538-8 [EINECS]
5421-27-2 [RN]
Isobutyl 10-undecenoate [ACD/IUPAC Name]
Isobutyl undec-10-enoate
Isobutyl undecylenate
Isobutyl-10-undecenoat [German] [ACD/IUPAC Name]
2-methylpropyl undec-10-enoate
EINECS 226-538-8
More...

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

6G584PZ24X [DBID]
NSC 6671 [DBID]
NSC6671 [DBID]
UNII:6G584PZ24X [DBID]
UNII-6G584PZ24X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1617 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5421272; 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
      1900 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5421272; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 297.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 125.6±12.3 °C
Index of Refraction: 1.444
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10033.35
ACD/KOC (pH 5.5): 25457.99
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10033.35
ACD/KOC (pH 7.4): 25457.99
Polar Surface Area: 26 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 275.1±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00405  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1798
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22812 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:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -0.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7542
   Biowin6 (MITI Non-Linear Model):   0.8724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6963
 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):  0.54 Pa (0.00405 mm Hg)
  Log Koa (Koawin est  ): 6.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-006 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000201 
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8421 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.143 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): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4523
      Log Koc:  3.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.553E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.414  years  
  Kb Half-Life at pH 7:      14.145  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.463 (BCF = 290.7)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.921  hours
    Half-Life from Model Lake :        151  hours   (6.29 days)

 Removal In Wastewater Treatment:
    Total removal:              92.71  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.24  percent
    Total to Air:                1.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           4.93         1000       
   Water     6.56            360          1000       
   Soil      41.3            720          1000       
   Sediment  51.8            3.24e+003    0          
     Persistence Time: 837 hr




                    

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