ChemSpider 2D Image | (6E,12E)-6,12-Tetradecadiene-8,10-diyne-1,3-diol | C14H18O2

(6E,12E)-6,12-Tetradecadiene-8,10-diyne-1,3-diol

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID10391630

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,12E)-6,12-Tetradecadien-8,10-diin-1,3-diol [German] [ACD/IUPAC Name]
(6E,12E)-6,12-Tetradecadiene-8,10-diyne-1,3-diol [ACD/IUPAC Name]
(6E,12E)-6,12-Tétradécadiène-8,10-diyne-1,3-diol [French] [ACD/IUPAC Name]
6,12-Tetradecadiene-8,10-diyne-1,3-diol, (6E,12E)- [ACD/Index Name]
(6E,12E)-tetradeca-6,12-dien-8,10-diyne-1,3-diol
(6e,12e)-tetradecadiene-8,10-diyne-1,3-diol
120166-71-4 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 411.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±6.0 kJ/mol
    Flash Point: 196.7±23.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.81
    ACD/KOC (pH 5.5): 1158.10
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.81
    ACD/KOC (pH 7.4): 1158.10
    Polar Surface Area: 40 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 208.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.98E-007 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):  54.21
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1151.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.624E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9611
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.4959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6661
 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):  0.00012 Pa (8.98E-007 mm Hg)
  Log Koa (Koawin est  ): 8.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  9.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.00738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9944 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 244.7544 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.143500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.281000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.002 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.058 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.52
      Log Koc:  1.737 

 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 = 1.835 (BCF = 68.43)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6867  hours   (286.1 days)
    Half-Life from Model Lake : 7.504E+004  hours   (3127 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           1.09         1000       
   Water     24.5            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.714           3.24e+003    0          
     Persistence Time: 472 hr

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