trioxane C3H6O3 structure

C3H6O3 structure
Molecular Formula C3H6O3
Average mass 90.078 Da
Density 1.1±0.1 g/cm3
Boiling Point 114.5±0.0 °C at 760 mmHg
Flash Point 45.0±0.0 °C
Molar Refractivity 18.7±0.3 cm3
Polarizability 7.4±0.5 10-24cm3
Surface Tension 35.3±3.0 dyne/cm
Molar Volume 79.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-37-63 Alfa Aesar A15639
      36/37-46 Alfa Aesar A15639
      4.1 Alfa Aesar A15639
      Danger Alfa Aesar A15639
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15639
      DANGER: FLAMMABLE, possible reproductive hazard, irritant Alfa Aesar A15639
      H228-H361d-H335 Alfa Aesar A15639
      P210-P261-P280-P304+P340-P405-P501a Alfa Aesar A15639
  • Gas Chromatography
    • Retention Index (Kovats):

      686 (estimated with error: 68) NIST Spectra mainlib_229021, replib_19574, replib_744, replib_291254
      650 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 110883; 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
      660 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 110883; 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):

      658 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 110883; 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
    • Retention Index (Linear):

      1167 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 110883; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 114.5±0.0 °C at 760 mmHg
Vapour Pressure: 23.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.385
Molar Refractivity: 18.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.80
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.80
Polar Surface Area: 28 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 79.6±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) = -0.56
 Log Kow (Exper. database match) = -0.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 109.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.5 (Modified Grain method)
 MP (exp database): 60.2 deg C
 BP (exp database): 114.5 deg C
 VP (exp database): 1.75E+01 mm Hg at 25 deg C
 Subcooled liquid VP: 39 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.898e+005
 log Kow used: -0.43 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.75e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.2864e+005 mg/L
 Wat Sol (Exper. database match) = 175000.00
 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 : 1.97E-007 atm-m3/mole
 Group Method: 1.65E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.294E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.43 (exp database)
 Log Kaw used: -5.094 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.664
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3374
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9741 (weeks )
 Biowin4 (Primary Survey Model) : 3.6886 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5077
 Biowin6 (MITI Non-Linear Model): 0.5777
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2957
 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): 5.2E+003 Pa (39 mm Hg)
 Log Koa (Koawin est ): 4.664
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.77E-010 
 Octanol/air (Koa) model: 1.13E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.08E-008 
 Mackay model : 4.62E-008 
 Octanol/air (Koa) model: 9.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.2553 E-12 cm3/molecule-sec
 Half-Life = 1.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.516 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.35E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.43 (expkow database)

 Volatilization from Water:
 Henry LC: 1.97E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2822 hours (117.6 days)
 Half-Life from Model Lake : 3.086E+004 hours (1286 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.12 41.4 1000 
 Water 43.4 360 1000 
 Soil 54.4 720 1000 
 Sediment 0.0797 3.24e+003 0 
 Persistence Time: 423 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out