ChemSpider 2D Image | trans-Stilbene | C14H12

trans-Stilbene

  • Molecular FormulaC14H12
  • Average mass180.245 Da
  • Monoisotopic mass180.093903 Da
  • ChemSpider ID553649
  • Double-bond stereo - Double-bond stereo


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

trans-Stilbene
(E)-1,2-diphenylethylene
(E)-stilbene
[(E)-2-phenylethenyl]benzene
1,1'-(1,2-ethenediyl)bis[benzene]
1,1'-(E)-Ethene-1,2-diyldibenzene
1,1'-(ethene-1,2-diyl)dibenzene
1,1'-[(E)-1,2-Ethendiyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(E)-1,2-Ethenediyl]dibenzene [ACD/IUPAC Name]
1,1'-[(E)-1,2-Éthènediyl]dibenzène [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:36007 [DBID]
139939_ALDRICH [DBID]
85870_FLUKA [DBID]
AI3-52677 [DBID]
AIDS211645 [DBID]
AIDS-211645 [DBID]
BRN 1616740 [DBID]
BRN 1904445 [DBID]
CCRIS 5933 [DBID]
CHEBI:26775 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 920 mg kg-1, ORL-MUS LD50 920 mg kg-1, IPR-MUS LD50 6500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36-51/53 Alfa Aesar A10232
      26 Alfa Aesar [A11924]
      26-36-57-60 Alfa Aesar A10232
      36 Alfa Aesar [A11924]
      9 Alfa Aesar A10232
      CAUTION: May be harmful if swallowed Alfa Aesar A10232
      GHS07 Biosynth S-8000
      H302; H315; H335 Biosynth S-8000
      H302-H319-H411 Alfa Aesar A10232
      N,Xn Abblis Chemicals AB1011803
      P261; P280; P312; P302+P352; P304+P340 Biosynth S-8000
      P280f-P273-P305+P351+P338 Alfa Aesar A10232
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10232
      Warning Biosynth S-8000
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10232
  • Gas Chromatography
    • Retention Index (Kovats):

      1574 (estimated with error: 55) NIST Spectra mainlib_22186, mainlib_228769, replib_7372, replib_160072, replib_221117, replib_290791
      1755 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 103300; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2547 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 185 C; CAS no: 103300; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
    • Retention Index (Lee):

      287.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 103300; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1755 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 103300; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1693.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 103300; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Linear):

      1686 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 65 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 100 C; End T: 300 C; CAS no: 103300; Active phase: SE-52; Carrier gas: N2; Data type: Linear RI; Authors: Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., , 1967, 103-106.) NIST Spectra nist ri
      2536 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103300; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 307.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.6±0.8 kJ/mol
Flash Point: 128.5±9.7 °C
Index of Refraction: 1.659
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1284.73
ACD/KOC (pH 5.5): 5846.37
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1284.73
ACD/KOC (pH 7.4): 5846.37
Polar Surface Area: 0 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 172.6±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) =  4.52
    Log Kow (Exper. database match) =  4.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    MP  (exp database):  -5 deg C
    BP  (exp database):  141 @ 12 mm Hg deg C
    VP  (exp database):  6.86E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.285
       log Kow used: 4.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.29 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  0.292 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1744 mg/L
    Wat Sol (Exper. database match) =  0.29
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  0.29
       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 :   1.24E-004  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
   Exper Database: 7.21E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (exp database)
  Log Kaw used:  -1.531  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.341
      Log Koa (experimental database):  7.480

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9179
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7284
     BioHC Half-Life (days)     :   5.3508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.915 Pa (0.00686 mm Hg)
  Log Koa (Exp database): 7.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  7.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  0.000593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0663 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.6663 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 3.004 (BCF = 1009)
       log Kow used: 4.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000721 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.46  hours
    Half-Life from Model Lake :      139.4  hours   (5.809 days)

 Removal In Wastewater Treatment:
    Total removal:              74.18  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    66.91  percent
    Total to Air:                6.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           1.44         1000       
   Water     14.7            360          1000       
   Soil      74              720          1000       
   Sediment  11.1            3.24e+003    0          
     Persistence Time: 465 hr




                    

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