ChemSpider 2D Image | 5-Icosyne | C20H38

5-Icosyne

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID484218

More details:

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

5-Eicosyne [ACD/Index Name]
5-Icosin [German] [ACD/IUPAC Name]
5-Icosyne [ACD/IUPAC Name]
5-Icosyne [French] [ACD/IUPAC Name]
74685-31-7 [RN]
icos-5-yne

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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 351.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.2±0.8 kJ/mol
Flash Point: 165.1±13.1 °C
Index of Refraction: 1.455
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 9.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2649153.75
ACD/LogD (pH 7.4): 9.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2649153.75
Polar Surface Area: 0 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 342.0±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) =  9.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000401 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):  4.051e-005
       log Kow used: 9.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.823e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E+000  atm-m3/mole
   Group Method:   2.45E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.45  (KowWin est)
  Log Kaw used:  1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6750
   Biowin6 (MITI Non-Linear Model):   0.8015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4573
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3584
     BioHC Half-Life (days)     :  22.8253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0535 Pa (0.000401 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8864 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.852E+005
      Log Koc:  5.895 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.45 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.703  hours
    Half-Life from Model Lake :      158.5  hours   (6.605 days)

 Removal In Wastewater Treatment:
    Total removal:              94.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.73  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           5.25         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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