ChemSpider 2D Image | 5,7-Icosadiynoic acid | C20H32O2

5,7-Icosadiynoic acid

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID2039490

More details:

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

5,7-Eicosadiynoic acid [ACD/Index Name]
5,7-Icosadiinsäure [German] [ACD/IUPAC Name]
5,7-Icosadiynoic acid [ACD/IUPAC Name]
69288-29-5 [RN]
Acide 5,7-icosadiynoïque [French] [ACD/IUPAC Name]
Icosa-5,7-diynoic acid
"ICOSA-5,7-DIYNOIC ACID"
5,7-EICOSADIYNOICACID
FS-6521
Icosa-5,7-diynoic acid|5,7-Eicosadiynoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 464.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±6.0 kJ/mol
    Flash Point: 219.8±18.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.11
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 27047.76
    ACD/KOC (pH 5.5): 26961.18
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 425.14
    ACD/KOC (pH 7.4): 423.78
    Polar Surface Area: 37 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 319.9±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.003992
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063191 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 :   2.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.513E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -3.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.7635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1893  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6797
   Biowin6 (MITI Non-Linear Model):   0.7115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9894
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3258 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 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): 0.341 (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 = 1.000 (BCF = 10)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      405.6  hours   (16.9 days)
    Half-Life from Model Lake :       4571  hours   (190.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.102           2.87         1000       
   Water     3.76            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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