ChemSpider 2D Image | 2-Methylundecanal | C12H24O

2-Methylundecanal

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID54990

More details:






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

110-41-8 [RN]
2-Methyl-1-undecanal
2-methyl-undecanal
2-Methylundecanal [ACD/IUPAC Name]
2-Methylundecanal [German] [ACD/IUPAC Name]
2-Méthylundécanal [French] [ACD/IUPAC Name]
Undecanal, 2-methyl- [ACD/Index Name]
203-765-0 [EINECS]
2-Methyl undecanal
2-Methylhendecanal
More...

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

AI3-03960 [DBID]
BRN 1758291 [DBID]
FEMA No. 2749 [DBID]
M86758_ALDRICH [DBID]
MFCD00006990 [DBID]
NSC 46127 [DBID]
NSC46127 [DBID]
W274917_ALDRICH [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1338 (estimated with error: 45) NIST Spectra mainlib_114572, replib_7762, replib_57730, replib_285425
      1349.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110418; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1636 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 110418; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1644 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 110418; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1353 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110418; 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
      1306 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 110418; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 19(1), 2007, 14-17., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 110418; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 110418; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60.) NIST Spectra nist ri
      1609 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 110418; 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: 0.8±0.1 g/cm3
Boiling Point: 171.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3745.63
ACD/KOC (pH 5.5): 12575.44
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3745.63
ACD/KOC (pH 7.4): 12575.44
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 224.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.372
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-003  atm-m3/mole
   Group Method:   2.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.727E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -1.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0529
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1125  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0475  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9206
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 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):  180 Pa (1.35 mm Hg)
  Log Koa (Koawin est  ): 5.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-008 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-007 
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3548 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  599.2
      Log Koc:  2.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.897 (BCF = 78.91)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.656  hours
    Half-Life from Model Lake :      131.9  hours   (5.496 days)

 Removal In Wastewater Treatment:
    Total removal:              77.66  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    54.65  percent
    Total to Air:               22.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.991           6.87         1000       
   Water     14.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  7.98            3.24e+003    0          
     Persistence Time: 440 hr




                    

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