ChemSpider 2D Image | 1,1,3-TRIMETHYLBUTADIENE | C7H12

1,1,3-TRIMETHYLBUTADIENE

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID59470

More details:






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

1,1,3-TRIMETHYLBUTADIENE
1,3-Pentadiene, 2,4-dimethyl- [ACD/Index Name]
1000-86-8 [RN]
2,4-Dimethyl-1,3-pentadien [German] [ACD/IUPAC Name]
2,4-Dimethyl-1,3-pentadiene [ACD/IUPAC Name]
2,4-Diméthyl-1,3-pentadiène [French] [ACD/IUPAC Name]
2,4-Dimethylpenta-1,3-diene
213-677-4 [EINECS]
MFCD00008903 [MDL number]
"2,4-DIMETHYLPENTA-1,3-DIENE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

126551_ALDRICH [DBID]
6CJ16Y4NXU [DBID]
NSC 123451 [DBID]
NSC123451 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar H35300
      3 Alfa Aesar H35300
      9-16-23-26-33-37-60 Alfa Aesar H35300
      Danger Alfa Aesar H35300
      H225-H315-H319-H335 Alfa Aesar H35300
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H35300
  • Gas Chromatography
    • Retention Index (Kovats):

      669 (estimated with error: 39) NIST Spectra mainlib_239342, replib_834, replib_114450
      700 (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: 1000868; 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., 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: 1000868; 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
      687 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 1000868; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 70 C; CAS no: 1000868; Active phase: Squalane; Carrier gas: He; Substrate: Risorb (0.2-0.3 mm); Data type: Kovats RI; Authors: Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 44(5), 1989, 749-754.) NIST Spectra nist ri
      686 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 1000868; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      688 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 1000868; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 1000868; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Linear):

      698 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 1000868; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 93.2±0.0 °C at 760 mmHg
Vapour Pressure: 56.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±0.8 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.85
ACD/KOC (pH 5.5): 1846.97
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.85
ACD/KOC (pH 7.4): 1846.97
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 132.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114 deg C
    BP  (exp database):  93.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.01
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-001  atm-m3/mole
   Group Method:   8.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  1.089  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4458
   Biowin6 (MITI Non-Linear Model):   0.4733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3768
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1792
     BioHC Half-Life (days)     :   1.5108

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.28E+003 Pa (54.6 mm Hg)
  Log Koa (Koawin est  ): 2.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-010 
       Octanol/air (Koa) model:  6.93E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-008 
       Mackay model           :  3.3E-008 
       Octanol/air (Koa) model:  5.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4080 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.39E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.007  hours
    Half-Life from Model Lake :      93.22  hours   (3.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.32  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.63  percent
    Total to Air:               89.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           0.228        1000       
   Water     65.2            360          1000       
   Soil      31.4            720          1000       
   Sediment  3.14            3.24e+003    0          
     Persistence Time: 94.3 hr




                    

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