2-(3,4-Dimethoxyphenyl)ethanol C10H14O3 structure

C10H14O3 structure
Molecular Formula C10H14O3
Average mass 182.216 Da
Density 1.1±0.1 g/cm3
Boiling Point 295.2±0.0 °C at 760 mmHg
Flash Point 127.6±23.2 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 167.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29724]
    • Safety:

      20/21/22 Novochemy
      [NC-29724]
      20/21/36/37/39 Novochemy
      [NC-29724]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H26941
      GHS07; GHS09 Novochemy
      [NC-29724]
      H332; H403 Novochemy
      [NC-29724]
      Irritant SynQuest 2608-1-X2, 60115
      P301+P310; P337+P313 Novochemy
      [NC-29724]
      R52/53 Novochemy
      [NC-29724]
      Warning Novochemy
      [NC-29724]
  • Gas Chromatography
    • Retention Index (Kovats):

      1514 (estimated with error: 89) NIST Spectra mainlib_124742
    • Retention Index (Normal Alkane):

      1531 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 7417212; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marlatt, C.; Ho, C.-T.; Chien, M., Studies of aroma constituents bound as glycosides in tomato, J. Agric. Food Chem., 40, 1992, 249-252.) 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: 295.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 127.6±23.2 °C
Index of Refraction: 1.516
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.29
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.29
Polar Surface Area: 39 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 167.8±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) = 1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.24E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000201 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): 1.604e+004
 log Kow used: 1.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3501.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-009 atm-m3/mole
 Group Method: 6.74E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.082E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (KowWin est)
 Log Kaw used: -7.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.594
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1380
 Biowin2 (Non-Linear Model) : 0.9987
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7654 (weeks )
 Biowin4 (Primary Survey Model) : 3.8000 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7408
 Biowin6 (MITI Non-Linear Model): 0.8346
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7836
 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): 0.0268 Pa (0.000201 mm Hg)
 Log Koa (Koawin est ): 8.594
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000112 
 Octanol/air (Koa) model: 9.64E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00403 
 Mackay model : 0.00888 
 Octanol/air (Koa) model: 0.00765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.1899 E-12 cm3/molecule-sec
 Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.413 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.94
 Log Koc: 1.174 

 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 = -0.417 (BCF = 0.3828)
 log Kow used: 1.21 (estimated)

 Volatilization from Water:
 Henry LC: 6.74E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.173E+004 hours (488.6 days)
 Half-Life from Model Lake : 1.28E+005 hours (5335 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 0.435 4.83 1000 
 Water 39.1 360 1000 
 Soil 60.4 720 1000 
 Sediment 0.0825 3.24e+003 0 
 Persistence Time: 418 hr




 

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