InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	129014
Empirical Formula:	C₃H₆O
Molecular Weight:	58.0791
Nominal Mass:	58 Da
Average Mass:	58.0791 Da
Monoisotopic Mass:	58.041865 Da

Systematic Name:

(2R)-2-methyloxirane

SMILES:

O1[C@H](C)C1

InChI:

InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1

InChIKey:

GOOHAUXETOMSMM-GSVOUGTGBN

Original Reference(s)

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Data Source	External ID(s)
Alfa Aesar	B21884
ChEBI	CHEBI:28985
ChemIDplus	015448472
Chirals	1208
DiscoveryGate	146261
KEGG	C11506
LeadScope	LS-125754
NMRShiftDB	20030831
PubChem	146261
Sigma-Aldrich	540048_ALDRICH
Thomson Pharma	00177610, 01409761
Trylead Chemical	TL8001160
UM-BBD	c0782
ZINC	ZINC04658608

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Boiling Point: 34-35

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: -37(-35F)

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: 0.829

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, cancer risk, irritates skin, eyes, lungs

See Chemical Safety

Names and Synonyms

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

(2R)-2-Methyloxiran

(2R)-2-Methyloxirane

Oxirane, 2-methyl-, (2R)-

(+)-Methyloxirane

(+)-Propylene oxide

(R)-(+)-1,2-Epoxypropane

(R)-(+)-Propylene oxide

(R)-1,2-Epoxypropane

(R)-Epoxypropane

(R)-Methyloxirane

More...

Database ID(s)

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

540048_ALDRICH

c0782

C11506

CHEBI:28985

ZINC04658608

Predicted Properties

LogP:	ACD/LogP: 0.13 XLogP: 0.30	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.13	ACD/LogD (pH 7.4):	0.13
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	27.87	ACD/KOC (pH 7.4):	27.87
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	12.53 Å²
Index of Refraction:	1.398	Molar Refractivity:	15.53 cm³
Molar Volume:	64.2 cm³	Polarizability:	6.15 10^-24cm³
Surface Tension:	25.2 dyne/cm	Density:	0.903 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	27.35 kJ/mol
Boiling Point:	32.9 °C at 760 mmHg	Vapour Pressure:	572 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.37
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  532  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.9 deg C
    BP  (exp database):  35 deg C
    VP  (exp database):  5.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.9e+005 mg/L (25 deg C)
        Exper. Ref:  BOGYO,DA ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.28e+005 mg/L
    Wat Sol (Exper. database match) =  590000.00
       Exper. Ref:  BOGYO,DA ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
   Exper Database: 6.96E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -2.546  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.576
      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)    :   0.5734
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4187
 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):  7.17E+004 Pa (538 mm Hg)
  Log Koa (Koawin est  ): 2.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-011 
       Octanol/air (Koa) model:  9.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-009 
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  7.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5986 E-12 cm3/molecule-sec
      Half-Life =    17.870 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324
      Log Koc:  0.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.699E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.853  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  6.96E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.189  hours
    Half-Life from Model Lake :      142.3  hours   (5.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            494          1000       
   Water     44              360          1000       
   Soil      40.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 292 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	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	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00