ChemSpider 2D Image | 11,13-Tetracosadiyne-10,15-diol | C24H42O2

11,13-Tetracosadiyne-10,15-diol

  • Molecular FormulaC24H42O2
  • Average mass362.589 Da
  • Monoisotopic mass362.318481 Da
  • ChemSpider ID8936494

More details:






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

11,13-Tetracosadiin-10,15-diol [German] [ACD/IUPAC Name]
11,13-Tetracosadiyne-10,15-diol [ACD/Index Name] [ACD/IUPAC Name]
11,13-Tétracosadiyne-10,15-diol [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 493.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 206.0±19.2 °C
Index of Refraction: 1.492
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.85
ACD/LogD (pH 5.5): 9.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3184077.00
ACD/LogD (pH 7.4): 9.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3184031.50
Polar Surface Area: 40 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 387.1±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) =  8.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 8.77E-010 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):  0.0002544
       log Kow used: 8.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.663E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.56  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1092
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3145  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6458
   Biowin6 (MITI Non-Linear Model):   0.6851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3911
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-007 Pa (8.77E-010 mm Hg)
  Log Koa (Koawin est  ): 12.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5983 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.181E+004
      Log Koc:  4.339 

 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 = 1.173 (BCF = 14.89)
       log Kow used: 8.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      598.1  hours   (24.92 days)
    Half-Life from Model Lake :       6685  hours   (278.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           2.34         1000       
   Water     5.6             208          1000       
   Soil      31.4            416          1000       
   Sediment  62.9            1.87e+003    0          
     Persistence Time: 689 hr




                    

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