(2,2-Dimethoxyethyl)benzene C10H14O2 structure – Flashcards

Flashcard maker : Jennifer Hawkins
C10H14O2 structure
Molecular Formula C10H14O2
Average mass 166.217 Da
Density 1.0±0.1 g/cm3
Boiling Point 196.6±20.0 °C at 760 mmHg
Flash Point 83.9±0.0 °C
Molar Refractivity 48.5±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 168.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      220 °C Alfa Aesar
      219 °C Food and Agriculture Organization of the United Nations 1,1-Dimethoxy-2-phenylethane
      220 °C Alfa Aesar A18730
      754 °C / 219 mmHg (865.7303 °C / 760 mmHg)
      FooDB FDB010556
    • Experimental LogP:

      2.074 Vitas-M STL146608
    • Experimental Flash Point:

      83 °C Alfa Aesar
      83 °C Alfa Aesar
      83 °F (28.3333 °C)
      Alfa Aesar A18730
      90 °C LabNetwork LN00857046
    • Experimental Gravity:

      20 g/mL Merck Millipore 3796
      20 g/l Merck Millipore 3796, 822124
      1.004 g/mL Alfa Aesar A18730
    • Experimental Refraction Index:

      1.493 Alfa Aesar A18730
      1.492-1.498 Food and Agriculture Organization of the United Nations 1,1-Dimethoxy-2-phenylethane
  • Miscellaneous
    • Appearance:

      Colourless liquid; powerful green-earthy, flower stem like odour Food and Agriculture Organization of the United Nations 1,1-Dimethoxy-2-phenylethane
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18730
  • Gas Chromatography
    • Retention Index (Kovats):

      1180 (estimated with error: 68) NIST Spectra mainlib_236120, replib_285479, replib_156551
      1197.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 101484; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Linear):

      1194 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 101484; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of ‘kewda’ (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 196.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.37
ACD/KOC (pH 5.5): 321.93
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.37
ACD/KOC (pH 7.4): 321.93
Polar Surface Area: 18 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 168.4±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) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 219.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.133 (Mean VP of Antoine & Grain methods)
 BP (exp database): 220 @ 754 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1439
 log Kow used: 1.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2219.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.42E-006 atm-m3/mole
 Group Method: 1.14E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.021E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -3.654 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1565
 Biowin2 (Non-Linear Model) : 0.0212
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7617 (weeks )
 Biowin4 (Primary Survey Model) : 3.5248 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1561
 Biowin6 (MITI Non-Linear Model): 0.1118
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3842
 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): 16.5 Pa (0.124 mm Hg)
 Log Koa (Koawin est ): 5.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.81E-007 
 Octanol/air (Koa) model: 9.42E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.55E-006 
 Mackay model : 1.45E-005 
 Octanol/air (Koa) model: 7.54E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.3866 E-12 cm3/molecule-sec
 Half-Life = 0.653 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.833 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.32
 Log Koc: 1.213 

 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 = 0.786 (BCF = 6.116)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 5.42E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 140.6 hours (5.858 days)
 Half-Life from Model Lake : 1642 hours (68.41 days)

 Removal In Wastewater Treatment:
 Total removal: 2.48 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.58 15.7 1000 
 Water 32.4 360 1000 
 Soil 65.9 720 1000 
 Sediment 0.106 3.24e+003 0 
 Persistence Time: 410 hr
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