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Home Page Flashcards Allyl glycidyl ether C6H10O2 structure - Flashcards

Allyl glycidyl ether C6H10O2 structure – Flashcards

Flashcard maker : Patrick Thompson

C6H10O2 structure
Molecular Formula C6H10O2
Average mass 114.142 Da
Density 1.0±0.1 g/cm3
Boiling Point 153.2±15.0 °C at 760 mmHg
Flash Point 57.2±0.0 °C
Molar Refractivity 30.9±0.3 cm3
Polarizability 12.2±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 116.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -100 °C Alfa Aesar
      -100 °C Jean-Claude Bradley Open Melting Point Dataset 6351
      -100 °C Alfa Aesar L11634
      -100 °C LabNetwork LN00224533

    • Experimental Boiling Point:

      50-51 deg C / 15 mm (170.8422-172.1814 °C / 760 mmHg)
      Alfa Aesar
      309 F (153.8889 °C)
      NIOSH RR0875000
      50-51 °C / 15 mm (170.8422-172.1814 °C / 760 mmHg)
      Alfa Aesar L11634
      154 °C LabNetwork LN00224533

    • Experimental Vapor Pressure:

      2 mmHg NIOSH RR0875000

    • Experimental Flash Point:

      47 °C Alfa Aesar
      135 F (57.2222 °C)
      NIOSH RR0875000
      57 °C Oxford University Chemical Safety Data (No longer updated) More details
      47 °C Alfa Aesar
      47 °F (8.3333 °C)
      Alfa Aesar L11634
      135 °C LabNetwork LN00224533

    • Experimental Freezing Point:

      -148 F (-100 °C)
      NIOSH RR0875000

    • Experimental Gravity:

      20 g/mL Merck Millipore 1854
      20 g/l Merck Millipore 1854, 800259
      0.967 g/mL Alfa Aesar L11634

    • Experimental Refraction Index:

      1.433 Alfa Aesar L11634

    • Experimental Solubility:

      14% NIOSH RR0875000
  • Miscellaneous

    • Appearance:

      Colorless liquid with a pleasant odor. NIOSH RR0875000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,acids, bases. May form peroxides in storage if in contact with air. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-MUS LD50 390 mg kg-1, SKN-RBT LD50 2550 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      10-20/22-37/38-40-41-43-62-68-52/53 Alfa Aesar L11634
      2-24/25-26-36/37/39-61 Alfa Aesar L11634
      24/25-26-36/37/39-61 Alfa Aesar L11634
      3 Alfa Aesar L11634
      Danger Alfa Aesar L11634
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L11634
      H318-H226-H341-H351-H361f-H302-H332-H317-H335-H315-H412 Alfa Aesar L11634
      HARMFUL / IRRITANT Alfa Aesar L11634
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L11634
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH RR0875000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH RR0875000

    • Symptoms:

      Irritation eyes, skin, nose, respiratory system; dermatitis; pulmonary edema; narcosis; possible hematopoietic, reproductive effects NIOSH RR0875000

    • Target Organs:

      Eyes, skin, respiratory system, blood, reproductive system NIOSH RR0875000

    • Incompatibility:

      Strong oxidizers NIOSH RR0875000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH RR0875000

    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (22 mg/m 3 ) ST 10 ppm (44 mg/m 3 ) [skin] OSHA PEL ?: C 10 ppm (45 mg/m 3 ) NIOSH RR0875000
  • Gas Chromatography

    • Retention Index (Kovats):

      774 (estimated with error: 68) NIST Spectra mainlib_228600, replib_156537, replib_69527

    • Retention Index (Normal Alkane):

      868 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 106923; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      869 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 106923; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      880 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106923; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1325 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106923; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 153.2±15.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.93
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.93
Polar Surface Area: 22 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 116.3±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) = 0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.3 (Mean VP of Antoine & Grain methods)
 BP (exp database): 154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.326e+004
 log Kow used: 0.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1995e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Epoxides
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-006 atm-m3/mole
 Group Method: 2.68E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (KowWin est)
 Log Kaw used: -3.999 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.449
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0015
 Biowin2 (Non-Linear Model) : 0.0042
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9296 (weeks )
 Biowin4 (Primary Survey Model) : 3.6636 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5251
 Biowin6 (MITI Non-Linear Model): 0.5169
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0724
 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): 525 Pa (3.94 mm Hg)
 Log Koa (Koawin est ): 4.449
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.71E-009 
 Octanol/air (Koa) model: 6.9E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.06E-007 
 Mackay model : 4.57E-007 
 Octanol/air (Koa) model: 5.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.5034 E-12 cm3/molecule-sec
 Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.249 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 3.32E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.533
 Log Koc: 0.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 2.507E-003 L/mol-sec
 Ka Half-Life at pH 7: 87.596 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.45 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 256.4 hours (10.68 days)
 Half-Life from Model Lake : 2887 hours (120.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.735 5.06 1000 
 Water 47 360 1000 
 Soil 52.1 720 1000 
 Sediment 0.0883 3.24e+003 0 
 Persistence Time: 338 hr

Click to predict properties on the Chemicalize site

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