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Home Page Flashcards 3-Methylcatechol C7H8O2 structure - Flashcards

3-Methylcatechol C7H8O2 structure – Flashcards

Flashcard maker : William Jordan

Molecular Formula C7H8O2
Average mass 124.137 Da
Density 1.2±0.1 g/cm3
Boiling Point 240.9±20.0 °C at 760 mmHg
Flash Point 116.7±16.4 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 51.6±3.0 dyne/cm
Molar Volume 102.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      65-68 °C SynQuest
      66 °C TCI M0184
      62-68 °C Alfa Aesar
      68 °C Jean-Claude Bradley Open Melting Point Dataset 22460
      65 °C Jean-Claude Bradley Open Melting Point Dataset 4103
      62-68 °C Alfa Aesar A12324
      65-68 °C SynQuest 51336, 2704-1-03
      68 °C FooDB FDB000357

    • Experimental Boiling Point:

      241 °C Alfa Aesar
      241 °C Alfa Aesar A12324
      241 °C SynQuest 51336, 2704-1-03

    • Experimental Flash Point:

      140 °C Alfa Aesar
      140 °C Alfa Aesar
      140 °F (60 °C)
      Alfa Aesar A12324
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      66 °C TCI
      66 °C TCI M0184
  • Miscellaneous

    • Appearance:

      Off-White Powder Novochemy
      [NC-20962]

    • Safety:

      20/21/22 Novochemy
      [NC-20962]
      20/21/22-36/37/38 Alfa Aesar A12324
      20/21/36/37/39 Novochemy
      [NC-20962]
      26-36/37 Alfa Aesar A12324
      GHS07 Biosynth W-106038
      GHS07; GHS09 Novochemy
      [NC-20962]
      H302-H312-H332-H315-H319-H335 Alfa Aesar A12324
      H315; H319; H335 Biosynth W-106038
      H332; H403 Novochemy
      [NC-20962]
      Harmful/Irritant SynQuest 2704-1-03, 51336
      IRRITANT Matrix Scientific 084522
      P261; P305+P351+P338 Biosynth W-106038
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12324
      P332+P313; P305+P351+P338 Novochemy
      [NC-20962]
      R36/37/38 SynQuest 2704-1-03
      R52/53 Novochemy
      [NC-20962]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2704-1-03
      Warning Alfa Aesar A12324
      Warning Biosynth W-106038
      Warning Novochemy
      [NC-20962]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12324
  • Gas Chromatography

    • Retention Index (Kovats):

      1235 (estimated with error: 70) NIST Spectra mainlib_231452, replib_113391, replib_2376

    • Retention Index (Normal Alkane):

      1268.8 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 488175; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1263.5 (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: 488175; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 116.7±16.4 °C
Index of Refraction: 1.595
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.59
ACD/KOC (pH 5.5): 188.49
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.54
ACD/KOC (pH 7.4): 187.58
Polar Surface Area: 40 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 102.6±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) = 1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 59.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00345 (Modified Grain method)
 MP (exp database): 68 deg C
 BP (exp database): 241 deg C
 Subcooled liquid VP: 0.00876 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): 1.648e+004
 log Kow used: 1.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0426e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.44E-011 atm-m3/mole
 Group Method: 8.68E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.58 (KowWin est)
 Log Kaw used: -8.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.160
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9747
 Biowin2 (Non-Linear Model) : 0.9744
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9627 (weeks )
 Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5374
 Biowin6 (MITI Non-Linear Model): 0.6425
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3395
 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): 1.17 Pa (0.00876 mm Hg)
 Log Koa (Koawin est ): 10.160
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-006 
 Octanol/air (Koa) model: 0.00355 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.28E-005 
 Mackay model : 0.000205 
 Octanol/air (Koa) model: 0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.3123 E-12 cm3/molecule-sec
 Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.128 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 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 = 0.517 (BCF = 3.285)
 log Kow used: 1.58 (estimated)

 Volatilization from Water:
 Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.515E+006 hours (3.131E+005 days)
 Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.00177 1.25 1000 
 Water 28.2 360 1000 
 Soil 71.8 720 1000 
 Sediment 0.07 3.24e+003 0 
 Persistence Time: 656 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 59.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00345 (Modified Grain method)
 MP (exp database): 68 deg C
 BP (exp database): 241 deg C
 Subcooled liquid VP: 0.00876 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): 1.648e+004
 log Kow used: 1.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0426e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.44E-011 atm-m3/mole
 Group Method: 8.68E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.58 (KowWin est)
 Log Kaw used: -8.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.160
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9747
 Biowin2 (Non-Linear Model) : 0.9744
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9627 (weeks )
 Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5374
 Biowin6 (MITI Non-Linear Model): 0.6425
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3395
 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): 1.17 Pa (0.00876 mm Hg)
 Log Koa (Koawin est ): 10.160
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-006 
 Octanol/air (Koa) model: 0.00355 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.28E-005 
 Mackay model : 0.000205 
 Octanol/air (Koa) model: 0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.3123 E-12 cm3/molecule-sec
 Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.128 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 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 = 0.517 (BCF = 3.285)
 log Kow used: 1.58 (estimated)

 Volatilization from Water:
 Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.515E+006 hours (3.131E+005 days)
 Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.00177 1.25 1000 
 Water 28.2 360 1000 
 Soil 71.8 720 1000 
 Sediment 0.07 3.24e+003 0 
 Persistence Time: 656 hr

Click to predict properties on the Chemicalize site

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