ChemSpider 2D Image | 6-Methylheptanal | C8H16O

6-Methylheptanal

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID94167

More details:

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

1740157 [Beilstein]
613-393-4 [EINECS]
63885-09-6 [RN]
6-Methylheptanal [ACD/IUPAC Name]
6-Methylheptanal [German] [ACD/IUPAC Name]
6-Méthylheptanal [French] [ACD/IUPAC Name]
Heptanal, 6-methyl- [ACD/Index Name]
VH4Y1&1 [WLN]
(4-Methylpentyl)acetaldehyde
MFCD20336827 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F9U11Z3D65 [DBID]
UNII:F9U11Z3D65 [DBID]
UNII-F9U11Z3D65 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      948 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 63885096; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 46.2±5.4 °C
Index of Refraction: 1.410
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.00
ACD/KOC (pH 5.5): 652.22
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.00
ACD/KOC (pH 7.4): 652.22
Polar Surface Area: 17 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 158.3±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  455.6
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1394.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-004  atm-m3/mole
   Group Method:   5.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.036E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -1.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9711
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8899
   Biowin6 (MITI Non-Linear Model):   0.9618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7376
 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):  263 Pa (1.97 mm Hg)
  Log Koa (Koawin est  ): 4.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  8.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-007 
       Mackay model           :  9.14E-007 
       Octanol/air (Koa) model:  6.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6488 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.43
      Log Koc:  1.694 

 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 = 1.385 (BCF = 24.24)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000573 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.312  hours
    Half-Life from Model Lake :      120.2  hours   (5.007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.28  percent
    Total to Air:               19.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91            8.11         1000       
   Water     23.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.236           3.24e+003    0          
     Persistence Time: 310 hr

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