ChemSpider 2D Image | 5,7-Icosadiyn-1-ol | C20H34O

5,7-Icosadiyn-1-ol

  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID2039491

More details:

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

174063-93-5 [RN]
5,7-Eicosadiyn-1-ol [ACD/Index Name]
5,7-Icosadiin-1-ol [German] [ACD/IUPAC Name]
5,7-Icosadiyn-1-ol [ACD/IUPAC Name]
5,7-Icosadiyn-1-ol [French] [ACD/IUPAC Name]
Icosa-5,7-diyn-1-ol

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 426.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±6.0 kJ/mol
    Flash Point: 184.4±17.0 °C
    Index of Refraction: 1.483
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 7.98
    ACD/LogD (pH 5.5): 7.47
    ACD/BCF (pH 5.5): 277604.25
    ACD/KOC (pH 5.5): 274144.00
    ACD/LogD (pH 7.4): 7.47
    ACD/BCF (pH 7.4): 277604.25
    ACD/KOC (pH 7.4): 274144.00
    Polar Surface Area: 20 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 322.8±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.009824
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8764
   Biowin2 (Non-Linear Model)     :   0.8636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7507
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9614
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 10.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5181 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.381E+004
      Log Koc:  4.642 

 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 = 2.213 (BCF = 163.2)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.22  hours   (2.592 days)
    Half-Life from Model Lake :      821.6  hours   (34.24 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0921          2.74         1000       
   Water     3.75            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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