ChemSpider 2D Image | 3,9-Dodecadiyne | C12H18


  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID126897

More details:

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

3,9-Dodecadiin [German] [ACD/IUPAC Name]
3,9-Dodecadiyne [ACD/Index Name] [ACD/IUPAC Name]
3,9-Dodécadiyne [French] [ACD/IUPAC Name]
61827-89-2 [RN]
MFCD00041637 [MDL number]

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


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

Density: 0.8±0.1 g/cm3
Boiling Point: 228.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.7±0.8 kJ/mol
Flash Point: 83.7±16.7 °C
Index of Refraction: 1.467
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 605.66
ACD/KOC (pH 5.5): 3412.89
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 605.66
ACD/KOC (pH 7.4): 3412.89
Polar Surface Area: 0 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 193.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0483  (Modified Grain method)
    Subcooled liquid VP: 0.0976 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.533
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-003  atm-m3/mole
   Group Method:   1.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.728E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -0.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5267
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6944
     BioHC Half-Life (days)     :   4.9477

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13 Pa (0.0976 mm Hg)
  Log Koa (Koawin est  ): 5.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  5.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.33E-006 
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  4.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3263 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 2.999 (BCF = 997.5)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.721  hours
    Half-Life from Model Lake :      125.6  hours   (5.233 days)

 Removal In Wastewater Treatment:
    Total removal:              77.34  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    63.30  percent
    Total to Air:               13.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           4.18         1000       
   Water     14              360          1000       
   Soil      75              720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 456 hr


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