ChemSpider 2D Image | 4,4-Dimethyl-1-hexyne | C8H14

4,4-Dimethyl-1-hexyne

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID461263

More details:






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

1-Hexyne, 4,4-dimethyl
1-Hexyne, 4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl-1-hexin [German] [ACD/IUPAC Name]
4,4-Dimethyl-1-hexyne [ACD/IUPAC Name]
4,4-Diméthyl-1-hexyne [French] [ACD/IUPAC Name]
35466-99-0 [RN]
4,4-dimethylhex-1-yne
Benzo[d]1,3-dioxin, 6-carboxylic acid-2,4-dihydro-8-(1-oxido-2-pyridylthiomethyl)-, ethyl ester

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

Density: 0.8±0.1 g/cm3
Boiling Point: 99.4±8.0 °C at 760 mmHg
Vapour Pressure: 44.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.5±0.8 kJ/mol
Flash Point: -1.3±2.8 °C
Index of Refraction: 1.425
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.05
ACD/KOC (pH 5.5): 1103.34
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.05
ACD/KOC (pH 7.4): 1103.34
Polar Surface Area: 0 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 144.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.36
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-002  atm-m3/mole
   Group Method:   1.04E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  0.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5520
   Biowin6 (MITI Non-Linear Model):   0.6594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0064
     BioHC Half-Life (days)     :  10.1492

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.52E+003 Pa (33.9 mm Hg)
  Log Koa (Koawin est  ): 2.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-010 
       Octanol/air (Koa) model:  2.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-008 
       Mackay model           :  5.31E-008 
       Octanol/air (Koa) model:  1.78E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7995 E-12 cm3/molecule-sec
      Half-Life =     1.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.85E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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 = 1.908 (BCF = 80.98)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.077  hours
    Half-Life from Model Lake :      99.77  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.67  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:               91.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.6            26.1         1000       
   Water     62.4            900          1000       
   Soil      15.5            1.8e+003     1000       
   Sediment  3.49            8.1e+003     0          
     Persistence Time: 125 hr




                    

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