trans-Anethole C10H12O structure

Flashcard maker : Anthony Richie

Molecular Formula C10H12O
Average mass 148.202 Da
Density 1.0±0.1 g/cm3
Boiling Point 237.5±9.0 °C at 760 mmHg
Flash Point 90.6±0.0 °C
Molar Refractivity 48.8±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 154.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      21 °C Oxford University Chemical Safety Data (No longer updated) More details
      21.4 °C LKT Labs
      [A5217]
      23 °C Jean-Claude Bradley Open Melting Point Dataset 13915
      21 °C Jean-Claude Bradley Open Melting Point Dataset 15054
      21.3 °C Jean-Claude Bradley Open Melting Point Dataset 25249, 25384
      21.35 °C Jean-Claude Bradley Open Melting Point Dataset 25249, 25384
      22 °C Jean-Claude Bradley Open Melting Point Dataset 8584
      20-23 °C Alfa Aesar A13482
      20-21 °C LabNetwork LN00194700
    • Experimental Boiling Point:

      234 °C Oxford University Chemical Safety Data (No longer updated) More details
      231 °C LKT Labs
      [A5217]
      232-235 °C Alfa Aesar A13482
      584 °C Biosynth Q-201854
      234-237 °C LabNetwork LN00194700
    • Experimental Flash Point:

      20 °C TCI P0494
      90 °C Oxford University Chemical Safety Data (No longer updated) More details
      96 °C Alfa Aesar
      307.5 °C Biosynth Q-201854
      96 °F (35.5556 °C)
      Alfa Aesar A13482
      195 °C LabNetwork LN00194700
    • Experimental Gravity:

      20 g/mL Merck Millipore 1076
      20 g/l Merck Millipore 1076, 800429
      1.245 g/mL Biosynth Q-201854
      0.991 g/mL Alfa Aesar A13482
      307.5 g/mL Biosynth Q-201854
    • Experimental Solubility:

      10mM in DMSO MedChem Express http://www.medchemexpress.com/Bromperidol.html, HY-B0900
      Soluble in benzene, ethyl acetate, acetone, carbon disulfide, or petr ether. LKT Labs
      [A5217]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      23 °C J&K Scientific 265833
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20465]
      white crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2090 mg kg-1, ORL-MUS LD50 3050 mg kg-1, ORL-GPG LD50 2160 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-20465]
      20/21/36/37/39 Novochemy
      [NC-20465]
      23-24-37-60 Alfa Aesar A13482
      43 Alfa Aesar A13482
      Danger Biosynth Q-201854
      GHS02; GHS07 Biosynth Q-201854
      GHS07; GHS09 Novochemy
      [NC-20465]
      H228; H315; H319; H335 Biosynth Q-201854
      H317 Alfa Aesar A13482
      H317 LKT Labs
      [A5217]
      H332; H403 Novochemy
      [NC-20465]
      Minimise contact. Oxford University Chemical Safety Data (No longer updated) More details
      None LKT Labs
      [A5217]
      P210; P280; P305+P351+P338 Biosynth Q-201854
      P261-P280-P363-P321-P333+P313-P501a Alfa Aesar A13482
      P309+P311; P211; P242 Novochemy
      [NC-20465]
      R22 Novochemy
      [NC-20465]
      R43 LKT Labs
      [A5217]
      Warning Alfa Aesar A13482
      Warning Novochemy
      [NC-20465]
      Xi LKT Labs
      [A5217]
    • Target Organs:

      Others TargetMol T0014, T0762
    • Drug Status:

      NF Microsource
      [01503705]
      USAN, NF Microsource
      [01503705]
    • Compound Source:

      anise, fennel and other plant oils Microsource
      [01503705]
    • Bio Activity:

      Anethole is a type of aromatic compound that occurs widely in nature, widely used as a flavoring substance. MedChem Express http://www.medchemexpress.com/Bromperidol.html, HY-B0900
      Others MedChem Express HY-B0900
      Others TargetMol T0014, T0762
  • Gas Chromatography
    • Retention Index (Kovats):

      1190 (estimated with error: 68) NIST Spectra mainlib_291536, replib_204366, replib_229385, replib_379413

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.545
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 130.06
ACD/KOC (pH 5.5): 1134.78
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 130.06
ACD/KOC (pH 7.4): 1134.78
Polar Surface Area: 9 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 154.4±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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method) Melting Pt (deg C): -0.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods) MP (exp database): 21.35 deg C BP (exp database): 234 deg C VP (exp database): 7.05E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 98.68 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 111 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.519 mg/L Wat Sol (Exper. database match) = 111.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-004 atm-m3/mole Group Method: 2.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -1.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8135 (weeks ) Biowin4 (Primary Survey Model) : 3.7110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.5365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3262 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): 9.4 Pa (0.0705 mm Hg) Log Koa (Koawin est ): 5.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-007 Octanol/air (Koa) model: 5.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.55E-005 Octanol/air (Koa) model: 4.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.507 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] Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 679.8 Log Koc: 2.832 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 = 1.909 (BCF = 81.11) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.562 hours Half-Life from Model Lake : 119.1 hours (4.963 days) Removal In Wastewater Treatment: Total removal: 51.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 8.25 percent Total to Air: 43.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.462 1.82 1000 Water 20.5 360 1000 Soil 78.3 720 1000 Sediment 0.729 3.24e+003 0 Persistence Time: 316 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method) Melting Pt (deg C): -0.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods) MP (exp database): 21.35 deg C BP (exp database): 234 deg C VP (exp database): 7.05E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 98.68 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 111 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.519 mg/L Wat Sol (Exper. database match) = 111.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-004 atm-m3/mole Group Method: 2.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -1.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8135 (weeks ) Biowin4 (Primary Survey Model) : 3.7110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.5365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3262 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): 9.4 Pa (0.0705 mm Hg) Log Koa (Koawin est ): 5.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-007 Octanol/air (Koa) model: 5.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.55E-005 Octanol/air (Koa) model: 4.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.507 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] Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 679.8 Log Koc: 2.832 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 = 1.909 (BCF = 81.11) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.562 hours Half-Life from Model Lake : 119.1 hours (4.963 days) Removal In Wastewater Treatment: Total removal: 51.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 8.25 percent Total to Air: 43.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.462 1.82 1000 Water 20.5 360 1000 Soil 78.3 720 1000 Sediment 0.729 3.24e+003 0 Persistence Time: 316 hr 

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