ChemSpider 2D Image | 5,8,14-Icosatriynoic acid | C20H28O2

5,8,14-Icosatriynoic acid

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID129554

More details:

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

5,8,14-Eicosatriynoic acid [ACD/Index Name]
5,8,14-Icosatriinsäure [German] [ACD/IUPAC Name]
5,8,14-Icosatriynoic acid [ACD/IUPAC Name]
Acide 5,8,14-icosatriynoïque [French] [ACD/IUPAC Name]
96100-27-5 [RN]
Eicosa-5,8,14-trynoic acid
ICOSA-5,8,14-TRIYNOIC ACID
Icosa-5,8,14-trynoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 218.3±22.0 °C
Index of Refraction: 1.507
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 1372.95
ACD/KOC (pH 5.5): 3313.10
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 21.59
ACD/KOC (pH 7.4): 52.09
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 303.2±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  0.0491
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.7737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1982  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.5400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9374
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2922 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.009000 E-17 cm3/molecule-sec
      Half-Life =   127.333 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.655E+004  hours   (1940 days)
    Half-Life from Model Lake :  5.08E+005  hours   (2.117E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0758          2.66         1000       
   Water     4.28            360          1000       
   Soil      33.2            720          1000       
   Sediment  62.4            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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