Propylene oxide C3H6O structure

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C3H6O structure
Molecular Formula C3H6O
Average mass 58.079 Da
Density 0.9±0.1 g/cm3
Boiling Point 32.9±8.0 °C at 760 mmHg
Flash Point -37.2±0.0 °C
Molar Refractivity 15.5±0.3 cm3
Polarizability 6.2±0.5 10-24cm3
Surface Tension 25.2±3.0 dyne/cm
Molar Volume 64.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -112 °C Alfa Aesar
      -112 °C Oxford University Chemical Safety Data (No longer updated) More details
      -111.9 °C Jean-Claude Bradley Open Melting Point Dataset 21283
      -112 °C Jean-Claude Bradley Open Melting Point Dataset 15296, 8317
      -112 °C Alfa Aesar 30765
      -112 °C Biosynth J-502426
      -111.9 °C FooDB FDB008171
    • Experimental Boiling Point:

      34-35 °C Alfa Aesar
      34 °C Oxford University Chemical Safety Data (No longer updated) More details
      34-35 °C Alfa Aesar 30765
      32.9 °C Biosynth J-502426
    • Experimental Flash Point:

      -37 °C Oxford University Chemical Safety Data (No longer updated) More details
      -37 °C Alfa Aesar
      -37 °F (-38.3333 °C)
      Alfa Aesar 30765
    • Experimental Gravity:

      20 g/mL Merck Millipore 1708
      20 g/l Merck Millipore 1708, 807027
      0.83 g/mL Alfa Aesar 30765
      -37.2 g/mL Biosynth J-502426
    • Experimental Refraction Index:

      1.366 Alfa Aesar 30765
  • Miscellaneous
    • Appearance:

      colourless liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, bases, oxidizing agents, copper, copper alloys, brass, bronze, iron, metal chlorides, peroxides and a wide variety of other materials. Reacts with compounds containing
      labile hydrogen. Extremely flammable – note low boiling point, low flash point and very wide explosion limits. Moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 380 mg kg-1 , IPR-RAT LD50 150 mg kg-1 , ORL-GPG LD50 6600 mg kg-1 , IPR-RAT LD50 364 mg kg-1 , SKN-RBT LD50 1500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      3 Alfa Aesar 30765
      45-46-12-20/21/22-36/37/38 Alfa Aesar 30765
      53-45 Alfa Aesar 30765
      Danger Alfa Aesar 30765
      DANGER: FLAMMABLE, cancer risk, irritates skin, eyes, lungs Alfa Aesar 30765
      H224-H340-H350-H302-H312-H332-H315-H319-H335 Alfa Aesar 30765
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 30765
      Safety glasses, gloves, good ventilation. Remove all sources of ignition from the working area. Treat as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ2975000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TZ2975000
    • Symptoms:

      Irritation eyes, skin, respiratory system; skin blisters, burns; [potential occupational carcinogen] NIOSH TZ2975000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [in animals: nasal tumors] NIOSH TZ2975000
    • Incompatibility:

      Anhydrous chlorides of iron, tin, and aluminum; peroxides of iron and aluminum; alkali metal hydroxides; iron; strong acids, caustics peroxides [Note: Polymerization may occur due to high temperature
      s or contamination with alkalis, aqueous acids, amines acidic alcohols.] NIOSH TZ2975000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH TZ2975000
  • Gas Chromatography
    • Retention Index (Kovats):

      410 (estimated with error: 68) NIST Spectra mainlib_229547, mainlib_341796, replib_134, replib_107887
    • Retention Index (Normal Alkane):

      447 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      448 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      477 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      460 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75569; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 32.9±8.0 °C at 760 mmHg
Vapour Pressure: 572.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±0.0 kJ/mol
Flash Point: -37.2±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 15.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.59
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.59
Polar Surface Area: 13 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 64.3±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) = 0.37
 Log Kow (Exper. database match) = 0.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 31.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -100.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 532 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.9 deg C
 BP (exp database): 35 deg C
 VP (exp database): 5.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.293e+005
 log Kow used: 0.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5.9e+005 mg/L (25 deg C)
 Exper. Ref: BOGYO,DA ET AL. (1980)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.28e+005 mg/L
 Wat Sol (Exper. database match) = 590000.00
 Exper. Ref: BOGYO,DA ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.60E-004 atm-m3/mole
 Group Method: 1.23E-004 atm-m3/mole
 Exper Database: 6.96E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.144E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.03 (exp database)
 Log Kaw used: -2.546 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.576
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3725
 Biowin2 (Non-Linear Model) : 0.2235
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
 Biowin4 (Primary Survey Model) : 3.7542 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5734
 Biowin6 (MITI Non-Linear Model): 0.7044
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4187
 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): 7.17E+004 Pa (538 mm Hg)
 Log Koa (Koawin est ): 2.576
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.18E-011 
 Octanol/air (Koa) model: 9.25E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.51E-009 
 Mackay model : 3.35E-009 
 Octanol/air (Koa) model: 7.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5986 E-12 cm3/molecule-sec
 Half-Life = 17.870 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.43E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.324
 Log Koc: 0.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 7.699E-002 L/mol-sec
 Ka Half-Life at pH 7: 2.853 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.03 (expkow database)

 Volatilization from Water:
 Henry LC: 6.96E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.189 hours
 Half-Life from Model Lake : 142.3 hours (5.93 days)

 Removal In Wastewater Treatment:
 Total removal: 5.33 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.70 percent
 Total to Air: 3.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.4 494 1000 
 Water 44 360 1000 
 Soil 40.6 720 1000 
 Sediment 0.0812 3.24e+003 0 
 Persistence Time: 292 hr




 

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