ChemSpider 2D Image | dimethyloxirane | C4H8O

dimethyloxirane

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID10735

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

2-Methyl-1,2-epoxypropane
2,2-Dimethyloxiran [German] [ACD/IUPAC Name]
2,2-Dimethyloxirane [ACD/IUPAC Name]
2,2-Diméthyloxirane [French] [ACD/IUPAC Name]
dimethyloxirane
Oxirane, 2,2-dimethyl- [ACD/Index Name]
[558-30-5]
1, 1-Dimethylethylene oxide
1, 2-Isobutylene oxide
1,1-Dimethylethylene oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

531537_ALDRICH [DBID]
BRN 0102408 [DBID]
CCRIS 4380 [DBID]
NSC 24249 [DBID]
NSC24249 [DBID]
ZINC01609008 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L09773
      11-34 Alfa Aesar L09773
      3 Alfa Aesar L09773
      9-16-26-36/37/39-45 Alfa Aesar L09773
      Danger Alfa Aesar L09773
      Danger Biosynth W-109563
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L09773
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L09773
      GHS02; GHS07 Biosynth W-109563
      H225; H315; H319; H335 Biosynth W-109563
      H225-H314 Alfa Aesar L09773
      Nov-34 Alfa Aesar L09773
      P210; P261; P305+P351+P338 Biosynth W-109563
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L09773
      R11,R36/37/38 SynQuest 2109-1-03, 62918
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2109-1-03, 62918
  • Gas Chromatography
    • Retention Index (Kovats):

      483 (estimated with error: 68) NIST Spectra mainlib_234340, replib_294, replib_19120
      534.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      534.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      535 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 558305; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      507 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 558305; 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
      510 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 558305; 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):

      500 (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: 558305; 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: 558305; 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: 80 C; CAS no: 558305; 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
      513 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 558305; 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: 52.0±0.0 °C at 760 mmHg
Vapour Pressure: 283.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.3±3.0 kJ/mol
Flash Point: -28.7±15.3 °C
Index of Refraction: 1.402
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.04
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.04
Polar Surface Area: 13 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 82.7±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  43.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  284  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  52 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.654e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.8e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67775 mg/L
    Wat Sol (Exper. database match) =  58000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -2.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1819
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5873
   Biowin6 (MITI Non-Linear Model):   0.7333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0346
 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):  3.76E+004 Pa (282 mm Hg)
  Log Koa (Koawin est  ): 2.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-011 
       Octanol/air (Koa) model:  1.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-009 
       Mackay model           :  6.38E-009 
       Octanol/air (Koa) model:  1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3508 E-12 cm3/molecule-sec
      Half-Life =     7.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.411
      Log Koc:  0.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.450E-001  L/mol-sec
  Ka Half-Life at pH 7:     232.510  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000212 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.212  hours
    Half-Life from Model Lake :      106.2  hours   (4.427 days)

 Removal In Wastewater Treatment:
    Total removal:              10.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                9.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.6            190          1000       
   Water     43.4            360          1000       
   Soil      35.9            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 226 hr




                    

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