ChemSpider 2D Image | epoxypropane | C3H6O

epoxypropane

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID6138

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(±)-1,2-Epoxypropane
(±)-Methyloxirane
(±)-Propylene oxide
1,2-EPOXYPROPANE
1,2-Propylene oxide
2-Methyloxiran [German] [ACD/IUPAC Name]
2-Methyloxirane [ACD/IUPAC Name]
2-Méthyloxirane [French] [ACD/IUPAC Name]
epoxypropane
Ethylene oxide, methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN 1280 [DBID]
110205_SIAL [DBID]
240397_ALDRICH [DBID]
442770_SUPELCO [DBID]
471968_SIAL [DBID]
56671_FLUKA [DBID]
82320_FLUKA [DBID]
AI3-07541 [DBID]
BRN 0079763 [DBID]
C15508 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, bases, oxidizing agents, copper, copper alloys, brass, bronze, iron, metal chlorides, peroxides and a wide variety of other materials. Reacts with compounds containing labile hydrogen. Extremely flammable - note low boiling point, low flash point and very wide explosion limits. Moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 380 mg kg-1 , IPR-RAT LD50 150 mg kg-1 , ORL-GPG LD50 6600 mg kg-1 , IPR-RAT LD50 364 mg kg-1 , SKN-RBT LD50 1500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      3 Alfa Aesar 30765
      45-46-12-20/21/22-36/37/38 Alfa Aesar 30765
      53-45 Alfa Aesar 30765
      Danger Alfa Aesar 30765
      DANGER: FLAMMABLE, cancer risk, irritates skin, eyes, lungs Alfa Aesar 30765
      H224-H340-H350-H302-H312-H332-H315-H319-H335 Alfa Aesar 30765
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 30765
      Safety glasses, gloves, good ventilation. Remove all sources of ignition from the working area. Treat as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ2975000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TZ2975000
    • Symptoms:

      Irritation eyes, skin, respiratory system; skin blisters, burns; [potential occupational carcinogen] NIOSH TZ2975000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [in animals: nasal tumors] NIOSH TZ2975000
    • Incompatibility:

      Anhydrous chlorides of iron, tin, and aluminum; peroxides of iron and aluminum; alkali metal hydroxides; iron; strong acids, caustics peroxides [Note: Polymerization may occur due to high temperature s or contamination with alkalis, aqueous acids, amines acidic alcohols.] NIOSH TZ2975000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH TZ2975000
  • Gas Chromatography
    • Retention Index (Kovats):

      410 (estimated with error: 68) NIST Spectra mainlib_229547, mainlib_341796, replib_134, replib_107887
    • Retention Index (Normal Alkane):

      447 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      448 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 75569; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      477 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75569; 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
      460 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75569; 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: 32.9±8.0 °C at 760 mmHg
Vapour Pressure: 572.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±0.0 kJ/mol
Flash Point: -37.2±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 15.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.59
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.59
Polar Surface Area: 13 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 64.3±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) =  0.37
    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




                    

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