ChemSpider 2D Image | Styrene oxide | C8H8O

Styrene oxide

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID7005

More details:






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

(±)-2-Phenyloxirane
(±)-Epoxystyrene
(epoxyethyl)benzene
1,2-epoxy-1-phenylethane
1,2-epoxyethylbenzene
1-phenyl-1,2-epoxyethane
1-phenyloxirane
202-476-7 [EINECS]
2-Phenyloxacyclopropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0HB27D5MRW [DBID]
77950_FLUKA [DBID]
AI3-18151 [DBID]
AV5P894C84 [DBID]
BRN 0108582 [DBID]
c0037 [DBID]
C013690 [DBID]
C02083 [DBID]
CCRIS 1268 [DBID]
CHEBI:17907 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable - polymerises readily with compounds possessinga labile hydrogen (such as acids and alcohols) in the presence of acids, basesor some salts. Combustible. Incompatible with strong oxidizing age nts,acids, bases. Moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2000 mg kg-1, SKN-RBT LD50 1060 mg kg-1, IPR-RAT LD50 460 mg kg-1, ORL-GPG LD50 2000 mg kg-1, ORL-MUS LD50 1500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-21-36 Alfa Aesar L07821
      53-45 Alfa Aesar L07821
      6.1 Alfa Aesar L07821
      Danger Alfa Aesar L07821
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L07821
      H350-H302-H312-H319 Alfa Aesar L07821
      P280-P281-P305+P351+P338-P301+P312-P405-P501a Alfa Aesar L07821
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L07821
    • Target Organs:

      Others TargetMol T0641
    • Chemical Class:

      An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. ChEBI CHEBI:17907
    • Bio Activity:

      epoxide hydrolase TargetMol T0641
      Others TargetMol T0641
  • Gas Chromatography
    • Retention Index (Kovats):

      983 (estimated with error: 68) NIST Spectra mainlib_108243, mainlib_228313, replib_341351, replib_63990
      1628.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 96093; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
      1630.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 96093; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1057.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 96093; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1119 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 13 min; Start time: 2 min; CAS no: 96093; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kucuk, M.; Gulec, C.; Yasar, A.; Ucuncu, O.; Yayh, N.; Coskuncelebi, K.; Terzioglu, S.; Yayh, N., Chemical composition and antimicrobial activities of the essential oils of Teucrium chamaedrys subsp. chamaedrys, T. orientale var. puberulens, and T. chamaedrys subsp. lydium, Pharm. Biol., 44(8), 2006, 592-599.) NIST Spectra nist ri
      1634.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 96093; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) 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: 193.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.564
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.96
ACD/KOC (pH 5.5): 193.16
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.96
ACD/KOC (pH 7.4): 193.16
Polar Surface Area: 13 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 108.5±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) =  1.59
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.484  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.6 deg C
    BP  (exp database):  194.1 deg C
    VP  (exp database):  3.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4228
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  LAPKIN,M (1965)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3349 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  LAPKIN,M (1965)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.58E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -3.190  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.4188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4072
   Biowin6 (MITI Non-Linear Model):   0.5124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2329
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  40 Pa (0.3 mm Hg)
  Log Koa (Koawin est  ): 4.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-008 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-006 
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0572 E-12 cm3/molecule-sec
      Half-Life =     2.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.21
      Log Koc:  1.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.540 (BCF = 3.465)
       log Kow used: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      41.74  hours   (1.739 days)
    Half-Life from Model Lake :      547.2  hours   (22.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            50.8         1000       
   Water     36.1            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 380 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.484  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.6 deg C
    BP  (exp database):  194.1 deg C
    VP  (exp database):  3.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4228
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  LAPKIN,M (1965)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3349 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  LAPKIN,M (1965)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.58E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -3.190  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.4188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4072
   Biowin6 (MITI Non-Linear Model):   0.5124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2329
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  40 Pa (0.3 mm Hg)
  Log Koa (Koawin est  ): 4.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-008 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-006 
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0572 E-12 cm3/molecule-sec
      Half-Life =     2.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.21
      Log Koc:  1.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.540 (BCF = 3.465)
       log Kow used: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      41.74  hours   (1.739 days)
    Half-Life from Model Lake :      547.2  hours   (22.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            50.8         1000       
   Water     36.1            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 380 hr




                    

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