3,5-Dimethoxyphenol C8H10O3 structure

C8H10O3 structure
Molecular Formula C8H10O3
Average mass 154.163 Da
Density 1.1±0.1 g/cm3
Boiling Point 294.1±20.0 °C at 760 mmHg
Flash Point 78.3±0.0 °C
Molar Refractivity 41.5±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 135.9±3.0 cm3
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      45 °C TCI P0320
      40-43 °C (Literature) Indofine
      [01-620]
      45-47 °C Alfa Aesar
      45-47 °C Manchester Organics G20135
      47 °C Jean-Claude Bradley Open Melting Point Dataset 14008
      37 °C Jean-Claude Bradley Open Melting Point Dataset 19776
      46 °C Jean-Claude Bradley Open Melting Point Dataset 3491
      45-47 °C Alfa Aesar B22283
      40-43 °C LabNetwork LN00227372
      40-43 °C (Literature) Indofine
      [01-620]
      ,
      [01-620]
    • Experimental Boiling Point:

      172-175 deg C / 17 mm (328.6212-332.581 °C / 760 mmHg)
      Alfa Aesar
      172-175 deg C / 17 mm (328.6212-332.581 °C / 760 mmHg)
      Manchester Organics G20135
      172-175 °C / 17 mm (328.6212-332.581 °C / 760 mmHg)
      Alfa Aesar B22283
    • Experimental Flash Point:

      78 °C Alfa Aesar
      78 °C Alfa Aesar
      78 °F (25.5556 °C)
      Alfa Aesar B22283
      173 °C LabNetwork LN00227372
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20553]
    • Safety:

      20/21/22 Novochemy
      [NC-20553]
      20/21/36/37/39 Novochemy
      [NC-20553]
      26-37 Alfa Aesar B22283
      36/37/38 Alfa Aesar B22283
      GHS07 Biosynth W-105986
      GHS07; GHS09 Novochemy
      [NC-20553]
      H315; H319; H335 Biosynth W-105986
      H315-H319-H335 Alfa Aesar B22283
      H332; H403 Novochemy
      [NC-20553]
      Irritant SynQuest 2608-1-09
      P261; P305+P351+P338 Biosynth W-105986
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22283
      P332+P313; P305+P351+P338 Novochemy
      [NC-20553]
      R52/53 Novochemy
      [NC-20553]
      Warning Alfa Aesar B22283
      Warning Biosynth W-105986
      Warning Novochemy
      [NC-20553]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22283
  • Gas Chromatography
    • Retention Index (Kovats):

      1279 (estimated with error: 89) NIST Spectra mainlib_231855, replib_33997
    • Retention Index (Normal Alkane):

      1472 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 500992; Active phase: DB-5; Data type: Normal alkane RI; Authors: Jean, F.-I.; Garneau, F.-X.; Collin, G.J.; Bouhajib, M.; Zamir, L.O., The essential oil and glycosidically bound volatile compounds of Taxus canadensis marsh, J. Essent. Oil Res., 5, 1993, 7-11.) NIST Spectra nist ri
      2858 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 500992; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Jean, F.-I.; Garneau, F.-X.; Collin, G.J.; Bouhajib, M.; Zamir, L.O., The essential oil and glycosidically bound volatile compounds of Taxus canadensis marsh, J. Essent. Oil Res., 5, 1993, 7-11.) NIST Spectra nist ri
    • Retention Index (Linear):

      1531 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 500992; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) NIST Spectra nist ri
      2848 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 500992; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) 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: 294.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.83
ACD/KOC (pH 5.5): 191.55
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.67
ACD/KOC (pH 7.4): 188.68
Polar Surface Area: 39 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 135.9±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) = 1.67
 Log Kow (Exper. database match) = 1.64
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 249.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00914 (Modified Grain method)
 MP (exp database): 37 deg C
 BP (exp database): 199 @ 35 mm Hg deg C
 Subcooled liquid VP: 0.0117 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): 1.099e+004
 log Kow used: 1.64 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.96E-009 atm-m3/mole
 Group Method: 4.35E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.687E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.64 (exp database)
 Log Kaw used: -7.096 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.736
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0538
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7986 (weeks )
 Biowin4 (Primary Survey Model) : 3.8192 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7337
 Biowin6 (MITI Non-Linear Model): 0.8332
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8274
 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): 1.56 Pa (0.0117 mm Hg)
 Log Koa (Koawin est ): 8.736
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.92E-006 
 Octanol/air (Koa) model: 0.000134 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.95E-005 
 Mackay model : 0.000154 
 Octanol/air (Koa) model: 0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.7992 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.636 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 135.8
 Log Koc: 2.133 

 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 = 0.563 (BCF = 3.654)
 log Kow used: 1.64 (expkow database)

 Volatilization from Water:
 Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1672 hours (69.69 days)
 Half-Life from Model Lake : 1.835E+004 hours (764.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.16 1.27 1000 
 Water 36.6 360 1000 
 Soil 63.1 720 1000 
 Sediment 0.0946 3.24e+003 0 
 Persistence Time: 390 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out