dimethyloxirane C4H8O structure

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C4H8O structure
Molecular Formula C4H8O
Average mass 72.106 Da
Density 0.9±0.1 g/cm3
Boiling Point 52.0±0.0 °C at 760 mmHg
Flash Point -28.7±15.3 °C
Molar Refractivity 20.1±0.3 cm3
Polarizability 8.0±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 82.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      51-52 °C Alfa Aesar
      51-52 °C Alfa Aesar L09773
      50-51 °C SynQuest 62918, 2109-1-03
      52 °C Oakwood
      [150500]
      50-51 °C LabNetwork LN00221558
      52 °C FooDB FDB012831
    • Experimental Flash Point:

      -32 °C Alfa Aesar
      -32 °C Alfa Aesar
      -32 °F (-35.5556 °C)
      Alfa Aesar L09773
      0 °C SynQuest 62918, 2109-1-03
      -32 °C Oakwood
      [150500]
      -32 °C LabNetwork LN00221558
    • Experimental Gravity:

      20 g/mL Merck Millipore 4640
      20 g/l Merck Millipore 4640, 840145
      25 g/mL SynQuest 2109-1-03
      0.808 g/mL Alfa Aesar L09773
      0.812 g/mL SynQuest 2109-1-03
      0.8 g/mL Oakwood
      [150500]
      0.8 g/mL Fluorochem
      0.8 g/l Fluorochem 150500
    • Experimental Refraction Index:

      1.375 Alfa Aesar L09773
      1.374 SynQuest 62918, 2109-1-03
  • Miscellaneous
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L09773
      11-34 Alfa Aesar L09773
      3 Alfa Aesar L09773
      9-16-26-36/37/39-45 Alfa Aesar L09773
      Danger Alfa Aesar L09773
      Danger Biosynth W-109563
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L09773
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L09773
      GHS02; GHS07 Biosynth W-109563
      H225; H315; H319; H335 Biosynth W-109563
      H225-H314 Alfa Aesar L09773
      Nov-34 Alfa Aesar L09773
      P210; P261; P305+P351+P338 Biosynth W-109563
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L09773
      R11,R36/37/38 SynQuest 2109-1-03, 62918
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2109-1-03, 62918
  • Gas Chromatography
    • Retention Index (Kovats):

      483 (estimated with error: 68) NIST Spectra mainlib_234340, replib_294, replib_19120
      534.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      534.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      535 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      507 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 558305; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      510 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 558305; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      500 (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: 558305; 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: 558305; 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: 80 C; CAS no: 558305; 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
      513 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 558305; 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: 52.0±0.0 °C at 760 mmHg
Vapour Pressure: 283.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.3±3.0 kJ/mol
Flash Point: -28.7±15.3 °C
Index of Refraction: 1.402
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.04
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.04
Polar Surface Area: 13 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 82.7±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) = 0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 43.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 284 (Mean VP of Antoine & Grain methods)
 BP (exp database): 52 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.654e+004
 log Kow used: 0.83 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5.8e+004 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 67775 mg/L
 Wat Sol (Exper. database match) = 58000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-004 atm-m3/mole
 Group Method: 1.12E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.015E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (KowWin est)
 Log Kaw used: -2.062 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.892
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1819
 Biowin2 (Non-Linear Model) : 0.0404
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8190 (weeks )
 Biowin4 (Primary Survey Model) : 3.5805 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5873
 Biowin6 (MITI Non-Linear Model): 0.7333
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0346
 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): 3.76E+004 Pa (282 mm Hg)
 Log Koa (Koawin est ): 2.892
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.98E-011 
 Octanol/air (Koa) model: 1.91E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.88E-009 
 Mackay model : 6.38E-009 
 Octanol/air (Koa) model: 1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3508 E-12 cm3/molecule-sec
 Half-Life = 7.918 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 95.018 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.63E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.411
 Log Koc: 0.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 3.450E-001 L/mol-sec
 Ka Half-Life at pH 7: 232.510 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.000212 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.212 hours
 Half-Life from Model Lake : 106.2 hours (4.427 days)

 Removal In Wastewater Treatment:
 Total removal: 10.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.64 percent
 Total to Air: 9.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.6 190 1000 
 Water 43.4 360 1000 
 Soil 35.9 720 1000 
 Sediment 0.0845 3.24e+003 0 
 Persistence Time: 226 hr




 

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