ChemSpider 2D Image | BIMETHALLYL | C8H14

BIMETHALLYL

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID11818

More details:






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

1,5-Hexadiene, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-1,5-hexadien [German] [ACD/IUPAC Name]
2,5-Dimethyl-1,5-hexadiene [ACD/IUPAC Name]
2,5-Diméthyl-1,5-hexadiène [French] [ACD/IUPAC Name]
2,5-Dimethylhexa-1,5-dien
2,5-Dimethylhexa-1,5-diene
211-003-3 [EINECS]
627-58-7 [RN]
BIMETHALLYL
Dimethallyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PHN34350EM [DBID]
362247_ALDRICH [DBID]
AI3-30528 [DBID]
NSC 10813 [DBID]
NSC10813 [DBID]
UNII:PHN34350EM [DBID]
UNII-PHN34350EM [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38-65 Alfa Aesar B21781
      16-26-29-33-37-62 Alfa Aesar B21781
      3 Alfa Aesar B21781
      Danger Alfa Aesar B21781
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21781
      H225-H304-H315-H319-H335 Alfa Aesar B21781
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21781
  • Gas Chromatography
    • Retention Index (Kovats):

      751 (estimated with error: 39) NIST Spectra mainlib_1480, replib_162753, replib_227627
    • Retention Index (Normal Alkane):

      818 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 627587; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
    • Retention Index (Linear):

      766 (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: 627587; 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, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 113.8±10.0 °C at 760 mmHg
Vapour Pressure: 24.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.8±0.8 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.35
ACD/KOC (pH 5.5): 1750.72
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.35
ACD/KOC (pH 7.4): 1750.72
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 150.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75.6 deg C
    BP  (exp database):  114.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.753
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-001  atm-m3/mole
   Group Method:   3.70E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  1.229  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.881
      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)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.5881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4348
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4023
     BioHC Half-Life (days)     :   2.5249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3E+003 Pa (22.5 mm Hg)
  Log Koa (Koawin est  ): 2.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-009 
       Octanol/air (Koa) model:  1.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-008 
       Mackay model           :  8E-008 
       Octanol/air (Koa) model:  1.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3696 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 5.81E-008 (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 = 2.465 (BCF = 291.4)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.37 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.41  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    20.50  percent
    Total to Air:               78.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            1.8          1000       
   Water     61.4            360          1000       
   Soil      26.6            720          1000       
   Sediment  9.94            3.24e+003    0          
     Persistence Time: 99.8 hr




                    

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