ChemSpider 2D Image | 2-Methyldecanal | C11H22O

2-Methyldecanal

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID27316

More details:






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

19009-56-4 [RN]
242-745-6 [EINECS]
2-Methyldecanal [ACD/IUPAC Name]
2-Methyldecanal [German] [ACD/IUPAC Name]
2-METHYL-DECANAL
2-Méthyldécanal [French] [ACD/IUPAC Name]
Decanal, 2-methyl- [ACD/Index Name]
(4) 2-Methyldecanal
[19009-56-4]
1-Decanal, 2-methyl-
More...

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

BRN 1753165 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1274 (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: 19009564; 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
    • Retention Index (Normal Alkane):

      1251 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 19009564; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saidana, D.; Mahjoub, M.A.; Boussaada, O.; Chriaa, J.; Cheraif, I.; Daami, M.; Mighri, Z.; Helal, A.N., Chemical composition and antimicrobial activity of volatile compounds of Tamarix boveana (Tamaricaceae), Microbiol. Res., 163, 2008, 445-455.) 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: 222.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 81.8±5.4 °C
Index of Refraction: 1.425
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1021.38
ACD/KOC (pH 5.5): 4961.07
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1021.38
ACD/KOC (pH 7.4): 4961.07
Polar Surface Area: 17 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 207.8±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.49
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-004  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -1.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1435  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9130
   Biowin6 (MITI Non-Linear Model):   0.9644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4979
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  8.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9417 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.9
      Log Koc:  2.512 

 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 = 1.519 (BCF = 33.04)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.699  hours
    Half-Life from Model Lake :        128  hours   (5.332 days)

 Removal In Wastewater Treatment:
    Total removal:              62.42  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    32.28  percent
    Total to Air:               29.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            7.14         1000       
   Water     15.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  2.98            3.24e+003    0          
     Persistence Time: 408 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form