ChemSpider 2D Image | (2,2-Diethoxyethyl)benzene | C12H18O2

(2,2-Diethoxyethyl)benzene

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID72775

More details:

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

(2,2-Diethoxyethyl)benzene [ACD/IUPAC Name]
(2,2-Diéthoxyéthyl)benzène [French] [ACD/IUPAC Name]
(2,2-Diethoxyethyl)benzol [German] [ACD/IUPAC Name]
228-642-9 [EINECS]
2OYO2&1R [WLN]
6314-97-2 [RN]
Acetaldehyde, phenyl-, diethyl acetal [ACD/Index Name]
Benzene, (2,2-diethoxyethyl)- [ACD/Index Name]
Benzeneacetaldehyde, diethyl acetal
1,1-Diethoxy-2-phenylethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YUF33E133Y [DBID]
AI3-30257 [DBID]
NSC 20031 [DBID]
NSC20031 [DBID]
UNII:YUF33E133Y [DBID]
UNII-YUF33E133Y [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1378 (estimated with error: 68) NIST Spectra mainlib_156550, replib_250077

    • Retention Index (Normal Alkane):

      1328 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
      1690 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1717 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 6314972; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri

    • Retention Index (Linear):

      1711 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 6314972; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 75.0±21.3 °C
Index of Refraction: 1.486
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.95
ACD/KOC (pH 5.5): 1051.68
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.95
ACD/KOC (pH 7.4): 1051.68
Polar Surface Area: 18 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 201.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0198  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.3
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-006  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.323E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -3.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1431
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1715
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3322
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  5.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  4.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0742 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.52
      Log Koc:  1.744 

 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 = 1.543 (BCF = 34.9)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.87  hours   (3.62 days)
    Half-Life from Model Lake :       1065  hours   (44.36 days)

 Removal In Wastewater Treatment:
    Total removal:               5.49  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.86  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.435           9.48         1000       
   Water     19.5            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.365           8.1e+003     0          
     Persistence Time: 986 hr

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