ChemSpider 2D Image | 261VCL42SZ | C11H22O2

261VCL42SZ

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID18140

More details:






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

222-784-5 [EINECS]
261VCL42SZ
3613-30-7 [RN]
7-Methoxy-3,7-dimethyloctanal [ACD/IUPAC Name]
7-Methoxy-3,7-dimethyloctanal [German] [ACD/IUPAC Name]
7-Méthoxy-3,7-diméthyloctanal [French] [ACD/IUPAC Name]
Octanal, 7-methoxy-3,7-dimethyl- [ACD/Index Name]
UNII:261VCL42SZ
[3613-30-7]
1-Octanal, 3,7-dimethyl-7-methoxy-
More...

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

AI3-36183 [DBID]
BRN 1904467 [DBID]
MFCD00007015 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1230 (estimated with error: 89) NIST Spectra mainlib_237966, replib_223059
    • Retention Index (Normal Alkane):

      1839 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 3613307; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Mwaniki, M.; Minh Tu, N.T.; Sawamura, M., Essential oils of Kenyan Citrus fruits: volatile components of two varieties of mandarins (Citrus reticulata) and a tangelo (C. paradisi * C. tangerina), Flavour Fragr. J., 20, 2005, 74-79.) 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: 239.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 78.4±16.2 °C
Index of Refraction: 1.426
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.97
ACD/KOC (pH 5.5): 772.29
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.97
ACD/KOC (pH 7.4): 772.29
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 214.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  203.2
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2297.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-006  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4122
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7870
   Biowin6 (MITI Non-Linear Model):   0.8675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0130
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.1 Pa (0.0979 mm Hg)
  Log Koa (Koawin est  ): 6.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  5.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-006 
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  4.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7236 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.78
      Log Koc:  1.358 

 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 = 1.466 (BCF = 29.23)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      413.3  hours   (17.22 days)
    Half-Life from Model Lake :       4623  hours   (192.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.47  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           6.46         1000       
   Water     20.5            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 991 hr




                    

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