ChemSpider 2D Image | 2,9-Dimethyl-5-decyne | C12H22

2,9-Dimethyl-5-decyne

  • Molecular FormulaC12H22
  • Average mass166.303 Da
  • Monoisotopic mass166.172150 Da
  • ChemSpider ID123966

More details:






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

19550-56-2 [RN]
2,9-Dimethyl-5-decin [German] [ACD/IUPAC Name]
2,9-Dimethyl-5-decyne [ACD/IUPAC Name]
2,9-Diméthyl-5-décyne [French] [ACD/IUPAC Name]
2,9-Dimethyldec-5-yne
5-Decyne, 2,9-dimethyl- [ACD/Index Name]
[19550-56-2]
2 9-dimethyl-5-decyne
2,9-dimethyl-5-decyne, 96%
dec-5-yne, 2,9-dimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 197.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.8 kJ/mol
Flash Point: 65.2±12.6 °C
Index of Refraction: 1.440
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2308.66
ACD/KOC (pH 5.5): 8893.84
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2308.66
ACD/KOC (pH 7.4): 8893.84
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 210.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.621  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4801
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-001  atm-m3/mole
   Group Method:   2.23E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.831E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  0.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3153
   Biowin6 (MITI Non-Linear Model):   0.3364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9498
     BioHC Half-Life (days)     :   8.9086

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  76 Pa (0.57 mm Hg)
  Log Koa (Koawin est  ): 4.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-008 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5653 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 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): 2.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 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 = 3.437 (BCF = 2733)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.319  hours
    Half-Life from Model Lake :      122.5  hours   (5.105 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.13  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    56.11  percent
    Total to Air:               42.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             6.83         1000       
   Water     13              360          1000       
   Soil      54.1            720          1000       
   Sediment  31.9            3.24e+003    0          
     Persistence Time: 455 hr




                    

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