ChemSpider 2D Image | trioxane | C3H6O3

trioxane

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID7790

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Trioxan [German] [ACD/IUPAC Name]
1,3,5-Trioxane [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Trioxane [French] [ACD/Index Name] [ACD/IUPAC Name]
s-Trioxane
trioxane
[1,3,5]Trioxane
1,3,5-trioxacyclohexane
1,3,5-トリオキサン [Japanese]
110-88-3 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01363 [DBID]
CCRIS 4732 [DBID]
HSDB 3416 [DBID]
NCGC00091660-01 [DBID]
NSC 26347 [DBID]
NSC26347 [DBID]
T81108_ALDRICH [DBID]
ZINC05134811 [DBID]
  • 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




                    

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