ChemSpider 2D Image | 1-Methoxynonane | C10H22O

1-Methoxynonane

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID455752

More details:






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

1-Methoxynonan [German] [ACD/IUPAC Name]
1-Methoxynonane [ACD/IUPAC Name]
1-Méthoxynonane [French] [ACD/IUPAC Name]
7289-51-2 [RN]
Methyl nonyl ether
Nonane, 1-methoxy- [ACD/Index Name]
BNG
B-Nonylglucoside
METHYL N-NONYL ETHER
MFCD00726618 [MDL number]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1091 (estimated with error: 68) NIST Spectra mainlib_333836, replib_130732
      1120 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 120 C; CAS no: 7289512; Active phase: SE-30; Data type: Kovats RI; Authors: Bierl, B.A.; Beroza, M.; Aldridge, M.H., Effect of functional-group position on retention indices of six classes of compounds on four stationary phases, J. Chromatogr. Sci., 10, 1972, 712-715.) NIST Spectra nist ri
    • Retention Index (Linear):

      1126 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 7289512; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 195.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 61.6±5.7 °C
Index of Refraction: 1.415
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1423.27
ACD/KOC (pH 5.5): 6291.03
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1423.27
ACD/KOC (pH 7.4): 6291.03
Polar Surface Area: 9 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 200.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.982  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.96
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-003  atm-m3/mole
   Group Method:   7.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.586E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -0.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.3048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1390  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6389
   Biowin6 (MITI Non-Linear Model):   0.7898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3099
 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):  120 Pa (0.898 mm Hg)
  Log Koa (Koawin est  ): 4.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-008 
       Octanol/air (Koa) model:  7.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.05E-007 
       Mackay model           :  2E-006 
       Octanol/air (Koa) model:  5.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2396 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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 = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.381  hours
    Half-Life from Model Lake :      120.6  hours   (5.023 days)

 Removal In Wastewater Treatment:
    Total removal:              79.34  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    20.82  percent
    Total to Air:               58.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            12.7         1000       
   Water     18.3            360          1000       
   Soil      76.8            720          1000       
   Sediment  2.33            3.24e+003    0          
     Persistence Time: 340 hr




                    

Click to predict properties on the Chemicalize site






Advertisement