Oxetane C3H6O structure

C3H6O structure
Molecular Formula C3H6O
Average mass 58.079 Da
Density 0.9±0.1 g/cm3
Boiling Point 49.0±0.0 °C at 760 mmHg
Flash Point -32.0±15.3 °C
Molar Refractivity 15.4±0.3 cm3
Polarizability 6.1±0.5 10-24cm3
Surface Tension 29.7±3.0 dyne/cm
Molar Volume 62.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37225]
    • Safety:

      11-20/21/22 Alfa Aesar A14452
      20/21/22 Novochemy
      [NC-37225]
      20/21/36/37/39 Novochemy
      [NC-37225]
      3 Alfa Aesar A14452
      9-16-26-29 Alfa Aesar A14452
      Danger Alfa Aesar A14452
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14452
      GHS07; GHS09 Novochemy
      [NC-37225]
      H225-H302-H312-H332 Alfa Aesar A14452
      H332; H403 Novochemy
      [NC-37225]
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A14452
      P261; P262 Biosynth Q-201892
      P305+P351+P338; P376; P270 Novochemy
      [NC-37225]
      Warning Novochemy
      [NC-37225]
      Xn Novochemy
      [NC-37225]
  • Gas Chromatography
    • Retention Index (Kovats):

      469 (estimated with error: 68) NIST Spectra mainlib_118713, replib_230374, replib_18949
      543 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 503300; Active phase: SE-30; Substrate: Chromosorb P (60-80 mesh); Data type: Kovats RI; Authors: Casteignau, G.; Halary, J.-L., No. 72 – Identification et dosage par chromatographie en phase gazeuse d’oxetannes disubstitues en 3 et de quelques autres ethers-oxydes, Bull. Soc. Chim. Fr., , 1972, 420-428.) NIST Spectra nist ri
      539 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 503300; 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
      544 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 503300; 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):

      553 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 503300; 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
      542 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 503300; 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: 49.0±0.0 °C at 760 mmHg
Vapour Pressure: 317.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -32.0±15.3 °C
Index of Refraction: 1.412
Molar Refractivity: 15.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.07
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.07
Polar Surface Area: 9 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 62.0±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
 Log Kow (Exper. database match) = -0.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 41.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -96.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 335 (Mean VP of Antoine & Grain methods)
 MP (exp database): -97 deg C
 BP (exp database): 47.6 deg C
 VP (exp database): 3.24E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.806e+005
 log Kow used: -0.14 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.974e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 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 : 6.35E-005 atm-m3/mole
 Group Method: 7.39E-005 atm-m3/mole
 Exper Database: 2.48E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.418E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.14 (exp database)
 Log Kaw used: -2.994 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.854
 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) : 0.6000
 Biowin6 (MITI Non-Linear Model): 0.8102
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2188
 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): 4.32E+004 Pa (324 mm Hg)
 Log Koa (Koawin est ): 2.854
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.94E-011 
 Octanol/air (Koa) model: 1.75E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.51E-009 
 Mackay model : 5.56E-009 
 Octanol/air (Koa) model: 1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4736 E-12 cm3/molecule-sec
 Half-Life = 2.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.691 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.03E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.647
 Log Koc: 0.423 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.14 (expkow database)

 Volatilization from Water:
 Henry LC: 2.48E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 18.77 hours
 Half-Life from Model Lake : 268.7 hours (11.19 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.75 24.9 1000 
 Water 47.7 360 1000 
 Soil 48.5 720 1000 
 Sediment 0.0878 3.24e+003 0 
 Persistence Time: 305 hr




 

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