Methyl (3,4-dimethoxyphenyl)acetate C11H14O4 structure

C11H14O4 structure
Molecular Formula C11H14O4
Average mass 210.227 Da
Density 1.1±0.1 g/cm3
Boiling Point 285.4±25.0 °C at 760 mmHg
Flash Point 121.6±23.2 °C
Molar Refractivity 55.6±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 34.7±3.0 dyne/cm
Molar Volume 190.2±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1538 (estimated with error: 89) NIST Spectra mainlib_9717, replib_137080, replib_332728
    • Retention Index (Normal Alkane):

      1579 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 15964791; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19.) NIST Spectra nist ri
      1583 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 15964791; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
    • Retention Index (Linear):

      1625.3 (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: 15964791; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 121.6±23.2 °C
Index of Refraction: 1.496
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 215.54
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.77
ACD/KOC (pH 7.4): 215.54
Polar Surface Area: 45 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 190.2±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) = 1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00166 (Modified Grain method)
 Subcooled liquid VP: 0.00403 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1301
 log Kow used: 1.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 260.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.95E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.529E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.73 (KowWin est)
 Log Kaw used: -5.694 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1401
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6837 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8591 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7911
 Biowin6 (MITI Non-Linear Model): 0.8632
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7172
 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): 0.537 Pa (0.00403 mm Hg)
 Log Koa (Koawin est ): 7.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.58E-006 
 Octanol/air (Koa) model: 6.52E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000202 
 Mackay model : 0.000446 
 Octanol/air (Koa) model: 0.000521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.0195 E-12 cm3/molecule-sec
 Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.887 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000324 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.45
 Log Koc: 1.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec
 Kb Half-Life at pH 8: 37.401 days 
 Kb Half-Life at pH 7: 1.024 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.629 (BCF = 4.255)
 log Kow used: 1.73 (estimated)

 Volatilization from Water:
 Henry LC: 4.95E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.715E+004 hours (714.6 days)
 Half-Life from Model Lake : 1.872E+005 hours (7801 days)

 Removal In Wastewater Treatment:
 Total removal: 2.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.253 7.77 1000 
 Water 32.7 900 1000 
 Soil 67 1.8e+003 1000 
 Sediment 0.0965 8.1e+003 0 
 Persistence Time: 920 hr




 

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