ChemSpider 2D Image | 2,5-Dimethyl-1,5-hexadien-3-yne | C8H10


  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID121665

More details:

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

1,5-Hexadien-3-yne, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-1,5-hexadien-3-in [German] [ACD/IUPAC Name]
2,5-Dimethyl-1,5-hexadien-3-yne [ACD/IUPAC Name]
2,5-Diméthyl-1,5-hexadién-3-yne [French] [ACD/IUPAC Name]
Hexa-1,5-diene-3-yne, 2,5-dimethyl-
3725-05-1 [RN]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      800 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3725051; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 125.4±9.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 16.7±12.9 °C
Index of Refraction: 1.455
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.05
ACD/KOC (pH 5.5): 892.91
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.05
ACD/KOC (pH 7.4): 892.91
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 133.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.05
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.262E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  0.194  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.4046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2694
     BioHC Half-Life (days)     :   1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E+003 Pa (17.2 mm Hg)
  Log Koa (Koawin est  ): 3.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-009 
       Octanol/air (Koa) model:  3.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-008 
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  3.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4195 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.278000 E-17 cm3/molecule-sec
      Half-Life =     0.503 Days (at 7E11 mol/cm3)
      Half-Life =     12.074 Hrs
   Fraction sorbed to airborne particulates (phi): 7.6E-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 = 1.914 (BCF = 81.98)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0382 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.067  hours
    Half-Life from Model Lake :      98.04  hours   (4.085 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.86  percent
    Total to Air:               88.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            1.47         1000       
   Water     55.4            360          1000       
   Soil      41.2            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 111 hr


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