InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	7790
Empirical Formula:	C₃H₆O₃
Molecular Weight:	90.0779
Nominal Mass:	90 Da
Average Mass:	90.0779 Da
Monoisotopic Mass:	90.031694 Da

Systematic Name:

1,3,5-trioxane

SMILES:

O1COCOC1

InChI:

InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

InChIKey:

BGJSXRVXTHVRSN-UHFFFAOYAW

Original Reference(s)

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Data Source	External ID(s)
Alfa Aesar	A15639
Antony_Williams	N/A
ChemDB	3969576
ChemExper Chemical Directory	sFq`AbeJfuU@@
ChemIDplus	000110883, 025214851, 024969264, 041258951
DiscoveryGate	8081
DTP/NCI	26347, 224277
EINECS	N/A
EPA DSSTox	235_EPAFHM_v4b, 539_HPVCSI_v2c, 38_HPVISD_v1b, 2013_NTPBSI_v2b, 44_NTPHTS_v2b
Journal of Heterocyclic Chemistry	19710495_6A
LeadScope	LS-518
Molecule of the Day	Trioxane (Friendlier formaldehyde)
NCGC	NCGC00091660-01
NIST	1709254636
NIST Chemistry WebBook	1407153837, 1110948339
NMRShiftDB	10016074
PubChem	8081
Ryan Scientific	LTBB001458
Sigma-Aldrich	T81108_ALDRICH
Thomson Pharma	00060758
ZINC	ZINC05134811

Disclaimer (Details...)

Supplemental Information

Links & References

Molecule of the Day Article: Trioxane (Friendlier formaldehyde)

User Data

experimental physchem properties

Melting Point: 61-62

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 114-116

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 45(113F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.170

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: DANGER: FLAMMABLE, irritates skin and eyes

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3,5-Trioxacyclohexane

1,3,5-Trioxan

1,3,5-Trioxane

110-88-3 [RN]

203-812-5 [EINECS/ELINCS]

Aldeform

EINECS 203-812-5

Flo-Mor

Formagene

Formaldehyde trimer

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

AI3-01363

CCRIS 4732

HSDB 3416

NCGC00091660-01

NSC 26347

NSC26347

T81108_ALDRICH

ZINC05134811

Predicted Properties

LogP:	ACD/LogP: -0.62 XLogP: -0.20 ALOGPS: -0.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.62	ACD/LogD (pH 7.4):	-0.62
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	10.98	ACD/KOC (pH 7.4):	10.98
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	27.69 Å²
Index of Refraction:	1.385	Molar Refractivity:	18.65 cm³
Molar Volume:	79.5 cm³	Polarizability:	7.39 10^-24cm³
Surface Tension:	35.2 dyne/cm	Density:	1.131 g/cm³
Flash Point:	45 °C	Enthalpy of Vaporization:	33.83 kJ/mol
Boiling Point:	114.5 °C at 760 mmHg	Vapour Pressure:	23.5 mmHg at 25°C

EPI Summary

            
 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

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	TK, thymidine kinase	1kim	0.83
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ADA, adenosine deaminase	1stw	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	AChE, acetylcholinesterase	1eve	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00