3-Methoxyphenol C7H8O2 structure

C7H8O2 structure
Molecular Formula C7H8O2
Average mass 124.137 Da
Density 1.1±0.1 g/cm3
Boiling Point 244.3±0.0 °C at 760 mmHg
Flash Point 119.1±4.8 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 38.7±3.0 dyne/cm
Molar Volume 111.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-37/38-41 Alfa Aesar A12826
      26-36/37/39 Alfa Aesar A12826
      6.1 Alfa Aesar A12826
      Danger Alfa Aesar A12826
      Danger Biosynth W-108077
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12826
      GHS05; GHS06 Biosynth W-108077
      H302; H332; H311; H315; H318 Biosynth W-108077
      H311-H318-H302-H332-H315-H335 Alfa Aesar A12826
      P261-P280-P305+P351+P338-P361-P405-P501a Alfa Aesar A12826
      P280; P305+P351+P338; P312 Biosynth W-108077
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 89) NIST Spectra mainlib_229480, replib_2381, replib_288645, replib_352917
      1211 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 150196; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1206.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 150196; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1211 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 150196; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
    • Retention Index (Linear):

      1234.8 (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: 150196; 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., 2008.) NIST Spectra nist ri
      2086 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 150196; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.24 um; Data type: Linear RI; Authors: Scheidig, C.; Czerny, M.; Schieberle, P., Changes in Key Odorants of Raw Coffee Beans during Storage under Defined Conditions, J. Agric. Food Chem., 55, 2007, 5768-5775.) 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: 244.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 119.1±4.8 °C
Index of Refraction: 1.535
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.71
ACD/KOC (pH 5.5): 202.57
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 201.27
Polar Surface Area: 29 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 111.9±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) = 1.59
 Log Kow (Exper. database match) = 1.34
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0161 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-17 deg C
 BP (exp database): 244 deg C
 VP (exp database): 1.96E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.641e+004
 log Kow used: 1.34 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 497 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28462 mg/L
 Wat Sol (Exper. database match) = 497.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-008 atm-m3/mole
 Group Method: 5.35E-007 atm-m3/mole
 Exper Database: 5.80E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.958E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.34 (exp database)
 Log Kaw used: -5.625 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.965
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9362
 Biowin2 (Non-Linear Model) : 0.9879
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9231 (weeks )
 Biowin4 (Primary Survey Model) : 3.7854 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6356
 Biowin6 (MITI Non-Linear Model): 0.7778
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6335
 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): 2.61 Pa (0.0196 mm Hg)
 Log Koa (Koawin est ): 6.965
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-006 
 Octanol/air (Koa) model: 2.26E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.15E-005 
 Mackay model : 9.18E-005 
 Octanol/air (Koa) model: 0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 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 : 190.8
 Log Koc: 2.280 

 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 = 0.332 (BCF = 2.147)
 log Kow used: 1.34 (expkow database)

 Volatilization from Water:
 Henry LC: 5.8E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.125E+004 hours (468.7 days)
 Half-Life from Model Lake : 1.228E+005 hours (5117 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.147 1.28 1000 
 Water 39.3 360 1000 
 Soil 60.5 720 1000 
 Sediment 0.0867 3.24e+003 0 
 Persistence Time: 393 hr




 

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