4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenol C10H12O3 structure

C10H12O3 structure
Molecular Formula C10H12O3
Average mass 180.201 Da
Density 1.2±0.1 g/cm3
Boiling Point 332.2±0.0 °C at 760 mmHg
Flash Point 166.7±25.1 °C
Molar Refractivity 52.2±0.3 cm3
Polarizability 20.7±0.5 10-24cm3
Surface Tension 49.4±3.0 dyne/cm
Molar Volume 150.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon/Store at -20??C SynQuest 59319
      Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon/Store at -20°C SynQuest 59319
  • Gas Chromatography
    • Retention Index (Lee):

      290.82 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 458355; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1685 (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: 60 C; End T: 250 C; End time: 120 min; CAS no: 458355; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 54, 2006, 8848-8854.) NIST Spectra nist ri
      1669.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 458355; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1719.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 458355; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
    • Retention Index (Linear):

      1745 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 458355; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of ‘Kensington Pride’ mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1726 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 458355; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 74, 2001, 209-216.) NIST Spectra nist ri
      1729 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 458355; Active phase: DB-5MS; Carrier gas: H2/N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu, Food Chem., 70, 2000, 463-470.) NIST Spectra nist ri
      1663 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 458355; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Dubis, E.N.; Slowikowski, A.; Wojciuk, E., Group identification of essential oils components using partition coefficients in a hexane-acetonitrile system, J. Chromatogr. A, 814, 1998, 253-260.) NIST Spectra nist ri
      2999 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 458355; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 166.7±25.1 °C
Index of Refraction: 1.612
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 71.80
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 71.63
Polar Surface Area: 50 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 150.3±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) = 1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.84E-006 (Modified Grain method)
 MP (exp database): 74 deg C
 BP (exp database): 164 @ 3 mm Hg deg C
 Subcooled liquid VP: 2.57E-005 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): 1.721e+004
 log Kow used: 1.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.344e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.75E-013 atm-m3/mole
 Group Method: 8.68E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.19 (KowWin est)
 Log Kaw used: -10.399 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.589
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0682
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9592 (weeks )
 Biowin4 (Primary Survey Model) : 3.8340 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6835
 Biowin6 (MITI Non-Linear Model): 0.7320
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7407
 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): 0.00343 Pa (2.57E-005 mm Hg)
 Log Koa (Koawin est ): 11.589
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000875 
 Octanol/air (Koa) model: 0.0953 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0307 
 Mackay model : 0.0655 
 Octanol/air (Koa) model: 0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.8818 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 95.4818 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.461 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0481 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.7
 Log Koc: 1.797 

 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 = -0.436 (BCF = 0.3667)
 log Kow used: 1.19 (estimated)

 Volatilization from Water:
 Henry LC: 8.68E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.055E+007 hours (3.773E+006 days)
 Half-Life from Model Lake : 9.878E+008 hours (4.116E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 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 0.000194 1.69 1000 
 Water 32.8 360 1000 
 Soil 67.1 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 622 hr




 

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