ChemSpider 2D Image | 1,1-Diethoxyoctane | C12H26O2

1,1-Diethoxyoctane

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID91594

More details:

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

1,1-Diethoxyoctan [German] [ACD/IUPAC Name]
1,1-Diethoxyoctane [ACD/IUPAC Name]
1,1-Diéthoxyoctane [French] [ACD/IUPAC Name]
1700038 [Beilstein]
259-385-0 [EINECS]
2OY7&O2 [WLN]
54889-48-4 [RN]
Octanal diethyl acetal
Octane, 1,1-diethoxy- [ACD/Index Name]
[54889-48-4] [RN]
More...

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

T6T180YN5R [DBID]
AI3-05099 [DBID]
AI3-05543 [DBID]
NSC 408319 [DBID]
NSC408319 [DBID]
NSC408328 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1302 (estimated with error: 68) NIST Spectra mainlib_156848, replib_9090, replib_22509

    • Retention Index (Normal Alkane):

      1276 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 54889484; 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
      1270 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 54889484; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1417 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 54889484; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 226.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 58.0±18.0 °C
Index of Refraction: 1.423
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1332.45
ACD/KOC (pH 5.5): 6000.99
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1332.45
ACD/KOC (pH 7.4): 6000.99
Polar Surface Area: 18 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 239.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.12
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-004  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -1.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0649
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.4662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 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):  12.7 Pa (0.0953 mm Hg)
  Log Koa (Koawin est  ): 5.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.53E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4616 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.33
      Log Koc:  1.735 

 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 = 2.497 (BCF = 313.8)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000648 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.737  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              48.41  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    34.16  percent
    Total to Air:               13.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            8.71         1000       
   Water     16.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  2.91            3.24e+003    0          
     Persistence Time: 427 hr

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