ChemSpider 2D Image | 1733342 | C8H14

1733342

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID12451

More details:






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

1733342
2,4-Hexadiene, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-2,4-hexadien [German] [ACD/IUPAC Name]
2,5-Dimethyl-2,4-hexadiene [ACD/IUPAC Name]
2,5-Diméthyl-2,4-hexadiène [French] [ACD/IUPAC Name]
2,5-Dimethylhexa-2,4-dien
2,5-Dimethylhexa-2,4-diene
212-115-5 [EINECS]
764-13-6 [RN]
BIISOCROTYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EE5YRI32X6 [DBID]
344311_ALDRICH [DBID]
40480_FLUKA [DBID]
AI3-26989 [DBID]
CCRIS 4693 [DBID]
D161004_ALDRICH [DBID]
NSC 10812 [DBID]
NSC10812 [DBID]
UNII:EE5YRI32X6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light yellow liquid Novochemy [NC-30439]
      Light-Yellow Liquid Novochemy [NC-30439]
    • Safety:

      10-36/37/38 Alfa Aesar B21635
      20/21/36/37/39 Novochemy [NC-30439]
      26-37-60 Alfa Aesar B21635
      3 Alfa Aesar B21635
      36/37/38 Novochemy [NC-30439]
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21635
      GHS02; GHS07; GHS09 Novochemy [NC-30439]
      H226-H315-H319-H335 Alfa Aesar B21635
      H304; H332 Novochemy [NC-30439]
      IRRITANT Matrix Scientific 074392
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21635
      P309+P311; P211; P242 Novochemy [NC-30439]
      R22 Novochemy [NC-30439]
      Warning Alfa Aesar B21635
      Warning Novochemy [NC-30439]
  • Gas Chromatography
    • Retention Index (Kovats):

      787 (estimated with error: 39) NIST Spectra mainlib_1481, replib_258385, replib_114376
      861 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 764136; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      862 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 764136; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      821 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 160 C; CAS no: 764136; Active phase: OV-1; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C, Proc. Estonian Acad. Sci. Chem., 48(3), 1999, 136-140.) NIST Spectra nist ri
      858 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 764136; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 32(6), 1996, 675-684, In original 675-684.) NIST Spectra nist ri
      861 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 764136; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., , 1993, 59-69, In original 59-69.) NIST Spectra nist ri
    • Retention Index (Linear):

      1032 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 764136; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Matiella, J.E.; Hsieh, T.C.-Y., Analysis of crabmeat volatile compounds, J. Food Sci., 55(4), 1990, 962-966.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 134.5±0.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.8 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.14
ACD/KOC (pH 5.5): 2599.90
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.14
ACD/KOC (pH 7.4): 2599.90
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 147.4±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) =  3.95
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14 deg C
    BP  (exp database):  134.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.35
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  32 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.11 mg/L
    Wat Sol (Exper. database match) =  32.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-001  atm-m3/mole
   Group Method:   1.47E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.527E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  1.284  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3983
   Biowin6 (MITI Non-Linear Model):   0.3726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3707
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0890
     BioHC Half-Life (days)     :   1.2273

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25E+003 Pa (9.37 mm Hg)
  Log Koa (Koawin est  ): 2.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-009 
       Octanol/air (Koa) model:  4.04E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.67E-008 
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  3.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.5440 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.558 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  0.147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.075  hours
    Half-Life from Model Lake :      99.75  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.35  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.99  percent
    Total to Air:               91.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0383          0.0269       1000       
   Water     75.5            360          1000       
   Soil      21.2            720          1000       
   Sediment  3.35            3.24e+003    0          
     Persistence Time: 81.4 hr




                    

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