ChemSpider 2D Image | 2,7-Dimethyl-4-octyne | C10H18

2,7-Dimethyl-4-octyne

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID461285

More details:

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

2,7-Dimethyl-4-octin [German] [ACD/IUPAC Name]
2,7-Dimethyl-4-octyne [ACD/IUPAC Name]
2,7-Diméthyl-4-octyne [French] [ACD/IUPAC Name]
4-octyne, 2,7-dimethyl
4-Octyne, 2,7-dimethyl- [ACD/Index Name]
56956-29-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 155.7±8.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.8 kJ/mol
Flash Point: 38.0±12.6 °C
Index of Refraction: 1.434
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.74
ACD/KOC (pH 5.5): 3332.18
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.74
ACD/KOC (pH 7.4): 3332.18
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 177.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.407
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-002  atm-m3/mole
   Group Method:   1.12E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  0.382  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3000
   Biowin6 (MITI Non-Linear Model):   0.3255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8170
     BioHC Half-Life (days)     :   6.5616

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  521 Pa (3.91 mm Hg)
  Log Koa (Koawin est  ): 4.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-009 
       Octanol/air (Koa) model:  2.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-007 
       Mackay model           :  4.6E-007 
       Octanol/air (Koa) model:  2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7392 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.695 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): 3.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 2.680 (BCF = 479)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.206  hours
    Half-Life from Model Lake :      111.8  hours   (4.656 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.28  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    30.31  percent
    Total to Air:               67.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33            7.38         1000       
   Water     30.1            360          1000       
   Soil      57.6            720          1000       
   Sediment  9.01            3.24e+003    0          
     Persistence Time: 204 hr

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